NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3158	3.167	0.0002	A	0.9595
3158	3.167	26.55	B	0.9595
3131	3.194	0.0372	A	0.9595
3131	3.194	213.3	B	0.9595
3124	3.201	0.1012	A	0.9595
3123	3.202	159.2	B	0.9595
3122	3.203	6.654	B	0.9595
3122	3.203	0.0072	A	0.9595
3112	3.213	0.0514	A	0.9595
3112	3.213	9.986	B	0.9595
3109	3.216	26.01	B	0.9595
3108	3.217	0.0018	A	0.9595
3107	3.219	0.0034	A	0.9595
3106	3.22	15.22	B	0.9595
3102	3.223	28.51	B	0.9595
3102	3.224	0.0044	A	0.9595
3098	3.228	0.005	A	0.9595
3098	3.228	8.5	B	0.9595
3086	3.24	0.0071	A	0.9595
3086	3.24	80.5	B	0.9595
3081	3.245	0.0537	A	0.9595
3081	3.245	18.18	B	0.9595
3080	3.247	0.0381	A	0.9595
3079	3.247	28.25	B	0.9595
3073	3.254	0.0015	A	0.9595
3073	3.254	1.804	B	0.9595
1587	6.303	10.07	B	0.9523
1587	6.303	0.0095	A	0.9523
1579	6.335	0.034	A	0.9523
1569	6.374	561.9	B	0.9523
1568	6.376	0.0013	A	0.9523
1566	6.384	209.2	B	0.9523
1562	6.4	0.0035	A	0.9523
1561	6.406	34.85	B	0.9523
1558	6.416	972.7	B	0.9523
1557	6.422	0.1098	A	0.9523
1550	6.453	0.1868	A	0.9523
1545	6.471	3100	B	0.9523
1544	6.477	0.0187	A	0.9523
1541	6.489	18.64	B	0.9523
1527	6.55	0.0006	A	0.9523
1526	6.551	1.244	B	0.9523
1517	6.594	12.13	B	0.9523
1504	6.649	0.026	A	0.9523
1494	6.694	54.62	B	0.9523
1493	6.697	0.4772	A	0.9523
1483	6.741	59.13	B	0.9523
1483	6.743	0.0767	A	0.9523
1477	6.769	0	A	0.9523
1473	6.787	150.4	B	0.9523
1466	6.819	0.0021	A	0.9523
1462	6.842	6.287	B	0.9523
1459	6.852	0.0172	A	0.9523
1456	6.868	19.14	B	0.9523
1447	6.91	3.806	B	0.9523
1442	6.935	0.0005	A	0.9523
1430	6.992	0.0482	A	0.9523
1419	7.048	0.1185	A	0.9523
1414	7.072	19.1	B	0.9523
1407	7.105	5.88	B	0.9523
1395	7.169	0.0174	A	0.9523
1392	7.186	31.3	B	0.9523
1378	7.255	6.777	B	0.9523
1375	7.273	0.0021	A	0.9523
1364	7.33	0.0077	A	0.9523
1354	7.385	0.12	A	0.9523
1354	7.386	40.47	B	0.9523
1351	7.402	0.0791	A	0.9523
1350	7.406	67.48	B	0.9523
1349	7.411	12.38	B	0.9523
1339	7.469	0.0088	A	0.9523
1330	7.517	0	A	0.9523
1324	7.553	40.94	B	0.9523
1322	7.562	309.2	B	0.9523
1321	7.572	0.0313	A	0.9523
1318	7.589	56.37	B	0.9523
1314	7.608	0.0045	A	0.9523
1310	7.635	278.8	B	0.9523
1308	7.643	0.0014	A	0.9523
1305	7.662	255.6	B	0.9523
1303	7.674	0.0002	A	0.9523
1295	7.723	59.35	B	0.9523
1286	7.777	0.2404	A	0.9523
1269	7.88	0.1508	A	0.9523
1268	7.888	160.1	B	0.9523
1260	7.934	0.0246	A	0.9523
1259	7.941	1541	B	0.9523
1252	7.985	121.6	B	0.9523
1249	8.005	126.3	B	0.9523
1248	8.012	0.3642	A	0.9523
1238	8.078	1095	B	0.9523
1237	8.085	0.1161	A	0.9523
1233	8.109	0.0006	A	0.9523
1227	8.149	0.466	A	0.9523
1225	8.161	2119	B	0.9523
1209	8.273	0.0066	A	0.9523
1205	8.297	112.2	B	0.9523
1194	8.373	87.29	B	0.9523
1192	8.39	0.0419	A	0.9523
1189	8.414	0.0059	A	0.9523
1185	8.438	188.8	B	0.9523
1174	8.517	0.0082	A	0.9523
1160	8.621	56.66	B	0.9523
1151	8.691	0.0237	A	0.9523
1141	8.766	43.4	B	0.9523
1118	8.945	0.0047	A	0.9523
1110	9.009	332.4	B	0.9523
1107	9.03	0.0024	A	0.9523
1104	9.055	59.63	B	0.9523
1103	9.063	44.85	B	0.9523
1085	9.214	0.0013	A	0.9523
1076	9.295	151.5	B	0.9523
1074	9.315	0.0028	A	0.9523
1065	9.388	88.42	B	0.9523
1063	9.405	0.0377	A	0.9523
1048	9.543	0.0345	A	0.9563
1047	9.549	76.64	B	0.9563
1037	9.641	67.81	B	0.9563
1021	9.794	0.0221	A	0.9563
1009	9.914	1.403	B	0.9563
997.1	10.03	0.0434	A	0.9563
997.1	10.03	0.0017	B	0.9563
993.6	10.06	0.0021	A	0.9563
992.4	10.08	8.404	B	0.9563
984.1	10.16	0.0104	B	0.9563
983.8	10.16	0.1019	A	0.9563
981.1	10.19	0.1908	A	0.9563
981	10.19	0.0073	B	0.9563
960.2	10.41	0.0032	B	0.9563
960.1	10.42	0.4127	A	0.9563
957.6	10.44	0.0065	A	0.9563
944.7	10.58	0.4786	A	0.9563
944.7	10.59	0.0008	B	0.9563
907.8	11.02	52.97	B	0.9563
902.9	11.08	0.0328	B	0.9563
902	11.09	0.737	A	0.9563
898.3	11.13	0	A	0.9563
897.7	11.14	0.0593	B	0.9563
876.2	11.41	142	B	0.9563
869	11.51	0.0018	A	0.9563
863.1	11.59	0.0279	B	0.9563
862.4	11.6	1.111	A	0.9563
857.8	11.66	0.0605	B	0.9563
853.5	11.72	30.66	A	0.9563
852.6	11.73	0.4513	A	0.9563
842.8	11.86	61.62	B	0.9563
822.9	12.15	0.0293	B	0.9563
822.1	12.16	4.979	A	0.9563
818.8	12.21	0.0199	A	0.9563
814.6	12.28	0.1524	B	0.9563
813.4	12.29	1.201	A	0.9563
802.9	12.46	0.0974	B	0.9563
800.4	12.49	3.448	B	0.9563
800	12.5	121.2	A	0.9563
788.5	12.68	0.0525	A	0.9563
772.3	12.95	0.0388	B	0.9563
771.8	12.96	56.64	A	0.9563
762.7	13.11	0.5983	B	0.9563
760	13.16	0.0444	B	0.9563
754.4	13.26	131.2	A	0.9563
753.9	13.26	0.3042	B	0.9563
753.2	13.28	4.433	A	0.9563
749.4	13.34	25.34	A	0.9563
739.8	13.52	0.0049	B	0.9563
735.6	13.59	1.94	A	0.9563
734.9	13.61	0.0039	A	0.9563
718.2	13.92	1.819	A	0.9563
717.8	13.93	0.3277	B	0.9563
714.3	14	20.09	B	0.9563
713.4	14.02	1.968	B	0.9563
697.2	14.34	15.58	B	0.9563
695	14.39	0.0977	B	0.9563
695	14.39	13.55	A	0.9563
691.6	14.46	0.0617	A	0.9563
672.3	14.87	0.1744	A	0.9563
665.3	15.03	6.258	B	0.9563
661.1	15.13	0.0044	A	0.9563
634.5	15.76	118.9	B	0.9563
630.4	15.86	1.566	A	0.9563
629.9	15.88	25.87	B	0.9563
628.9	15.9	0.0487	A	0.9563
622.3	16.07	0.2242	B	0.9563
620	16.13	0	A	0.9563
618.2	16.18	16.79	B	0.9563
613.9	16.29	0.069	A	0.9563
609.7	16.4	0.0095	A	0.9563
604.4	16.55	0.0642	B	0.9563
593.6	16.85	0.0033	B	0.9563
579.7	17.25	7.297	A	0.9563
567.8	17.61	0.0077	A	0.9563
565.8	17.67	0.4019	A	0.9563
563.5	17.75	3.937	B	0.9563
560	17.86	0.2791	B	0.9563
558.7	17.9	2.107	B	0.9563
547	18.28	0.2369	B	0.9563
530.3	18.86	1.365	B	0.9563
529.8	18.88	0.0458	A	0.9563
526.8	18.98	0.0237	A	0.9563
517.4	19.33	0.0215	A	0.9563
508.3	19.67	0.0446	B	0.9563
506.3	19.75	0.5185	A	0.9563
499.5	20.02	6.085	B	0.9563
488.6	20.47	0.0117	A	0.9563
481.5	20.77	0	B	0.9563
480.7	20.8	0.001	B	0.9563
471.1	21.23	0.4374	A	0.9563
454.8	21.99	1.01	B	0.9563
445.3	22.46	1.523	A	0.9563
434.5	23.01	3.983	B	0.9563
434.1	23.04	3.705	B	0.9563
433.2	23.08	1.291	A	0.9563
427.6	23.38	0.0001	A	0.9563
420	23.81	12.58	B	0.9563
410.5	24.36	0.0008	A	0.9563
404.2	24.74	0.1337	B	0.9563
374.1	26.73	0.1233	A	0.9563
363.9	27.48	0.0437	A	0.9563
339.9	29.42	0.0676	A	0.9563
331.8	30.13	0.8087	B	0.9563
329.8	30.32	1.948	A	0.9563
323.7	30.9	11.6	B	0.9563
316	31.64	3.589	B	0.9563
313.4	31.91	0.0696	B	0.9563
309.2	32.35	0.0201	A	0.9563
292.3	34.21	0.0005	A	0.9563
288.8	34.63	42.48	B	0.9563
287	34.85	17.11	B	0.9563
277	36.11	1.242	A	0.9563
261.7	38.21	0.0307	B	0.9563
254.8	39.25	0	A	0.9563
235.7	42.42	0.0384	A	0.9563
219.8	45.51	2.12	B	0.9563
191.9	52.12	0.0696	B	0.9563
175.4	57.02	0.9929	A	0.9563
170.8	58.56	0.0536	A	0.9563
145.1	68.93	0.4544	A	0.9563
142.8	70.04	0.0705	B	0.9563
141.4	70.72	0.2831	A	0.9563
126.7	78.9	0.0532	B	0.9563
122.1	81.88	3.49	A	0.9563
118.9	84.09	0.1007	B	0.9563
116.7	85.72	0.0912	A	0.9563
79.89	125.2	1.067	B	0.9563
75.98	131.6	0.0067	B	0.9563
71.7	139.5	0.4001	A	0.9563
69.24	144.4	0.0018	B	0.9563
56.07	178.3	1.913	A	0.9563
32.92	303.8	0.1694	A	0.9563
31.62	316.3	0.0022	B	0.9563
11	908.7	0.0009	B	0.9563
7.49	1335	0.0056	A	0.9563
4.696	2129	0.0007	A	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