NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3154	3.171	0.0078	A	0.9595
3152	3.173	13.95	B	0.9595
3149	3.176	24.43	A	0.9595
3132	3.193	6.589	A	0.9595
3132	3.193	8.137	B	0.9595
3131	3.194	0.4984	B	0.9595
3127	3.198	124.1	A	0.9595
3126	3.199	27.79	B	0.9595
3122	3.203	82.05	A	0.9595
3122	3.203	138	B	0.9595
3109	3.217	0.0747	A	0.9595
3108	3.218	1.452	B	0.9595
3105	3.221	47.88	A	0.9595
3105	3.221	23.5	A	0.9595
3105	3.221	0.721	B	0.9595
3102	3.224	5.461	B	0.9595
3101	3.224	24.2	A	0.9595
3100	3.225	5.716	B	0.9595
3096	3.23	2.916	A	0.9595
3096	3.23	16.53	B	0.9595
3087	3.239	41.58	A	0.9595
3086	3.241	45.8	A	0.9595
3086	3.241	23.46	B	0.9595
3083	3.244	0.0942	A	0.9595
3083	3.244	39.1	B	0.9595
3081	3.246	8.066	B	0.9595
3081	3.246	11.53	A	0.9595
3074	3.253	0.3814	B	0.9595
3072	3.255	0.0988	A	0.9595
3072	3.255	0.0896	B	0.9595
3070	3.258	0.2867	A	0.9595
3070	3.258	0.2683	B	0.9595
1590	6.29	1.251	B	0.9523
1588	6.298	27.78	A	0.9523
1585	6.31	2.266	B	0.9523
1580	6.329	134.9	B	0.9523
1577	6.341	16.59	A	0.9523
1576	6.346	32.75	B	0.9523
1569	6.373	2.345	A	0.9523
1557	6.421	102.4	B	0.9523
1554	6.434	1056	A	0.9523
1548	6.458	11	B	0.9523
1548	6.461	0.3054	A	0.9523
1545	6.472	1964	A	0.9523
1540	6.492	403.2	B	0.9523
1536	6.51	658.2	A	0.9523
1531	6.53	144.5	B	0.9523
1529	6.54	125.2	A	0.9523
1510	6.622	544.2	B	0.9523
1506	6.64	0.5965	A	0.9523
1500	6.666	22.21	A	0.9523
1494	6.694	14.71	B	0.9523
1484	6.741	67.51	A	0.9523
1482	6.746	41.15	B	0.9523
1481	6.754	8.133	B	0.9523
1479	6.763	157.4	A	0.9523
1465	6.828	4.613	A	0.9523
1464	6.833	16.93	B	0.9523
1447	6.913	0.3216	B	0.9523
1446	6.916	15.09	A	0.9523
1440	6.943	62.13	A	0.9523
1437	6.959	0.7247	A	0.9523
1437	6.959	109.2	B	0.9523
1432	6.981	1.312	A	0.9523
1428	7.004	390.8	B	0.9523
1418	7.052	9.017	B	0.9523
1415	7.068	252.5	A	0.9523
1406	7.114	36.87	B	0.9523
1393	7.181	32.92	A	0.9523
1388	7.205	93.49	A	0.9523
1387	7.209	16.26	B	0.9523
1369	7.305	96.97	B	0.9523
1344	7.442	39.33	A	0.9523
1342	7.454	1.541	B	0.9523
1335	7.489	6.204	B	0.9523
1327	7.538	1.915	A	0.9523
1324	7.553	9.068	A	0.9523
1322	7.563	60.36	A	0.9523
1321	7.568	18.62	B	0.9523
1317	7.594	365.5	A	0.9523
1316	7.599	128.2	B	0.9523
1312	7.623	137.1	A	0.9523
1308	7.645	53.51	B	0.9523
1308	7.646	12	A	0.9523
1302	7.682	37.72	A	0.9523
1297	7.709	12.91	B	0.9523
1295	7.721	410.2	A	0.9523
1293	7.735	2.899	B	0.9523
1291	7.743	18.03	A	0.9523
1285	7.784	0.2195	B	0.9523
1275	7.843	3.998	A	0.9523
1275	7.844	162.7	B	0.9523
1259	7.946	24.8	B	0.9523
1250	8.003	1136	A	0.9523
1246	8.028	1.329	B	0.9523
1239	8.074	177.9	A	0.9523
1233	8.108	42.28	A	0.9523
1229	8.14	2032	A	0.9523
1228	8.14	1.888	B	0.9523
1218	8.21	1404	B	0.9523
1217	8.22	38.64	A	0.9523
1210	8.263	44.76	B	0.9523
1206	8.295	113.2	A	0.9523
1196	8.362	104.2	B	0.9523
1190	8.4	190.9	A	0.9523
1186	8.43	31.3	A	0.9523
1185	8.442	265.3	B	0.9523
1182	8.461	9.02	A	0.9523
1181	8.466	16.37	B	0.9523
1179	8.481	12.9	A	0.9523
1156	8.652	207	B	0.9523
1147	8.716	138.3	B	0.9523
1132	8.833	6.152	A	0.9523
1131	8.844	3.412	B	0.9523
1117	8.953	46.76	B	0.9523
1103	9.065	19.15	A	0.9523
1101	9.081	285.3	A	0.9523
1100	9.092	11.1	B	0.9523
1080	9.256	39.66	A	0.9523
1078	9.273	1.011	B	0.9523
1062	9.416	15.08	A	0.9563
1061	9.429	0.1796	B	0.9563
1059	9.444	0.9292	A	0.9563
1054	9.483	66.4	B	0.9563
1052	9.508	0.5709	A	0.9563
1048	9.54	0.9203	B	0.9563
1042	9.597	0.1374	A	0.9563
1023	9.778	2.798	A	0.9563
1010	9.904	0.5786	B	0.9563
1001	9.985	17.71	A	0.9563
997.8	10.02	0.0103	A	0.9563
995.5	10.04	0.099	B	0.9563
995.5	10.05	0.0009	A	0.9563
994.8	10.05	90.83	B	0.9563
992.5	10.08	52.18	A	0.9563
991.9	10.08	18.42	B	0.9563
990.6	10.09	0.1296	B	0.9563
990.6	10.1	0.1994	A	0.9563
987.8	10.12	1.839	B	0.9563
980.9	10.19	0.2074	B	0.9563
980.8	10.2	0.0173	A	0.9563
948.7	10.54	2.693	B	0.9563
948.3	10.55	0.618	B	0.9563
948.2	10.55	0.0113	A	0.9563
939.8	10.64	0.0876	B	0.9563
939.6	10.64	0.0605	A	0.9563
902.3	11.08	0.0069	A	0.9563
900.5	11.1	211.2	B	0.9563
899	11.12	3.849	B	0.9563
893	11.2	38.97	A	0.9563
875.2	11.43	11.52	B	0.9563
873	11.46	1.149	A	0.9563
869.7	11.5	0.5896	A	0.9563
869.4	11.5	46.02	B	0.9563
863.9	11.58	1.587	B	0.9563
862.8	11.59	0.1224	A	0.9563
862	11.6	0.0121	A	0.9563
857.3	11.67	0.0563	A	0.9563
854.4	11.7	18.43	B	0.9563
849.5	11.77	0.5535	A	0.9563
847.3	11.8	0.3105	B	0.9563
820	12.2	43.78	B	0.9563
819.1	12.21	0.0138	A	0.9563
803.6	12.44	11.98	A	0.9563
797.4	12.54	28.26	B	0.9563
782.5	12.78	7.002	A	0.9563
775.9	12.89	91.01	A	0.9563
770.6	12.98	0.2487	A	0.9563
769.3	13	27.1	B	0.9563
768.5	13.01	7.385	B	0.9563
765.5	13.06	0.0605	A	0.9563
761.9	13.12	62.52	B	0.9563
757.8	13.2	0.3165	A	0.9563
756	13.23	195.6	B	0.9563
755.7	13.23	19.76	B	0.9563
754.2	13.26	35.69	B	0.9563
748.2	13.36	0.6125	A	0.9563
742.5	13.47	0.0029	A	0.9563
731.2	13.68	0.4042	A	0.9563
729.3	13.71	4.152	A	0.9563
714.9	13.99	0.3583	A	0.9563
714.5	14	44.2	B	0.9563
703.3	14.22	0.0005	A	0.9563
699.1	14.3	112.6	B	0.9563
696.6	14.36	10.22	B	0.9563
693.2	14.43	76.47	A	0.9563
692.1	14.45	1.227	B	0.9563
685.1	14.6	9.16	B	0.9563
677.8	14.75	0.1129	A	0.9563
673.9	14.84	27.93	B	0.9563
671.9	14.88	26.98	A	0.9563
656.4	15.23	2.782	A	0.9563
655.5	15.25	8.62	A	0.9563
645.6	15.49	0.1053	B	0.9563
636.4	15.71	0.2799	B	0.9563
633.6	15.78	78.22	A	0.9563
625.4	15.99	0.0593	A	0.9563
624.6	16.01	0.2017	B	0.9563
623.1	16.05	35.13	B	0.9563
613.8	16.29	11.86	B	0.9563
609.1	16.42	0.233	B	0.9563
597.9	16.73	0.928	A	0.9563
592.4	16.88	2.381	B	0.9563
578.5	17.29	0.0075	A	0.9563
569.2	17.57	1.691	A	0.9563
549.4	18.2	0.0002	A	0.9563
549.1	18.21	8.573	B	0.9563
548.5	18.23	0.7024	B	0.9563
536.2	18.65	0.1074	A	0.9563
535.3	18.68	2.854	B	0.9563
534.3	18.71	0.0295	A	0.9563
517.9	19.31	4.881	A	0.9563
514.8	19.42	0.6698	B	0.9563
499.7	20.01	2.325	B	0.9563
485.2	20.61	19.54	B	0.9563
476.9	20.97	0.0541	A	0.9563
465.9	21.46	0.0597	B	0.9563
459.5	21.77	0.0031	A	0.9563
452.2	22.12	1.839	A	0.9563
445.1	22.47	10.66	A	0.9563
431	23.2	0.0074	A	0.9563
426.5	23.45	4.225	B	0.9563
421.8	23.71	1.632	B	0.9563
420.2	23.8	0.3472	A	0.9563
415.5	24.07	13.02	B	0.9563
413.8	24.16	10.5	B	0.9563
408	24.51	0.0057	A	0.9563
405.9	24.64	15.59	B	0.9563
402.5	24.84	0.0022	A	0.9563
398.6	25.09	2.221	B	0.9563
386.2	25.9	4.134	B	0.9563
379.6	26.35	0.0132	A	0.9563
376.6	26.55	0.0894	B	0.9563
363.8	27.49	11.09	B	0.9563
355.1	28.16	0.9635	A	0.9563
324.2	30.85	38.5	A	0.9563
314.7	31.78	1.899	A	0.9563
306.8	32.59	1.531	B	0.9563
271.6	36.83	3.793	A	0.9563
270.7	36.94	1.5	A	0.9563
269.5	37.11	21.76	B	0.9563
268.1	37.3	2.427	B	0.9563
260.5	38.39	0.2413	B	0.9563
250.4	39.94	1.134	B	0.9563
202	49.51	0.0163	A	0.9563
193.2	51.76	2.18	B	0.9563
182.9	54.68	0.6064	A	0.9563
163.7	61.07	2.348	A	0.9563
157.2	63.61	0.0002	A	0.9563
148.3	67.44	22.99	B	0.9563
145.9	68.54	0.1303	A	0.9563
140.9	70.99	3.219	B	0.9563
129.9	77.01	5.756	B	0.9563
126.2	79.24	2.032	B	0.9563
112.8	88.67	0.0951	A	0.9563
106.1	94.27	1.588	B	0.9563
86.37	115.8	0.0316	A	0.9563
82.9	120.6	0.1211	B	0.9563
70.48	141.9	0.0003	A	0.9563
65.5	152.7	0.013	A	0.9563
63.98	156.3	0.1142	B	0.9563
50.35	198.6	0.1884	A	0.9563
49.16	203.4	0.3389	B	0.9563
41.87	238.8	0.0817	B	0.9563
38.02	263	0.0017	A	0.9563
24.73	404.4	0.4314	B	0.9563
9.682	1033	0.0019	B	0.9563
7.888	1268	0.0022	A	0.9563
6.33	1580	0.0002	A	0.9563
4.056	2465	0.0294	B	0.9563

Vibrations

Note(s):

# b3lyp/4-31G freq guess=check geom=check int=grid=ultrafine
# pop=re gfprint

You are kindly asked to consider the following references for citation when using the database:

Bauschlicher, Jr., C.W., Ricca, A., Boersma, C., Allamandola, L.J., "THE NASA AMES PAH IR SPECTROSCOPIC DATABASE: COMPUTATIONAL VERSION 3.00 WITH UPDATED CONTENT AND THE INTRODUCTION OF MULTIPLE SCALING FACTORS", The Astrophysical Journal Supplement Series, 234, 32, 2018 10.3847/1538-4365/aaa019 — BibTeX - RIS
Boersma, C., Bauschlicher, Jr., C.W., Ricca, A., Mattioda, A.L., Cami, J., Peeters, E., Sánchez de Armas, F., Puerta Saborido, G., Hudgins, D.M., Allamandola, L.J., "THE NASA AMES PAH IR SPECTROSCOPIC DATABASE VERSION 2.00: UPDATED CONTENT, WEBSITE AND ON/OFFLINE TOOLS", The Astrophysical Journal Supplement Series, 211, 8, 2014 10.1088/0067-0049/211/1/8 — BibTeX - RIS
Mattioda, A.L., Hudgins, D. M., Boersma, C., Ricca, A., Peeters, E., Cami, J., Sánchez de Armas, F., Puerta Saborido, G., Bauschlicher, C.W., J., and Allamandola, L.J. "THE NASA AMES PAH IR SPECTROSCOPIC DATABASE: THE LABORATORY SPECTRA", The Astrophysical Journal Supplement Series, 251, 22, 2020 10.3847/1538-4365/abc2c8 — BibTeX - RIS
Ricca, A., Boersma, C., Maragkoudakis, A., Roser, J.E., Shannon, M.J., Allamandola, L.J., Bauschlicher Jr., C.W., "THE NASA AMES PAH IR SPECTROSCOPIC DATABASE: COMPUTATIONAL VERSION 4.00, SOFTWARE TOOLS, WEBSITE, AND DOCUMENTATION", The Astrophysical Journal Supplement Series, XXX, YYY, 2025 10.3847/1538-4365/ae1c38 — BibTeX - RIS