NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3124	3.201	0.7479	A	0.9595
3121	3.204	49.33	A	0.9595
3106	3.22	83.47	A	0.9595
3106	3.22	98.26	A	0.9595
3102	3.224	82.79	A	0.9595
3099	3.227	144.7	A	0.9595
3097	3.229	42.29	A	0.9595
3093	3.233	13.45	A	0.9595
3092	3.234	8.766	A	0.9595
3087	3.24	8.905	A	0.9595
3084	3.243	2.808	A	0.9595
3082	3.244	0.5925	A	0.9595
3081	3.245	11.92	A	0.9595
3080	3.247	1.373	A	0.9595
3076	3.251	22.94	A	0.9595
3063	3.264	9.441	A	0.9595
3060	3.268	122.8	A	0.9595
3055	3.274	87.67	A	0.9595
3045	3.284	53.54	A	0.9595
3041	3.288	14.53	A	0.9595
3039	3.29	103.6	A	0.9595
3037	3.292	46.85	A	0.9595
3037	3.293	146.4	A	0.9595
3036	3.294	28.38	A	0.9595
1581	6.326	43.32	A	0.9523
1578	6.336	7.355	A	0.9523
1573	6.358	14.14	A	0.9523
1570	6.369	260	A	0.9523
1562	6.403	58.01	A	0.9523
1554	6.434	380.7	A	0.9523
1551	6.448	742.8	A	0.9523
1546	6.466	1653	A	0.9523
1541	6.487	544.7	A	0.9523
1534	6.518	106.7	A	0.9523
1530	6.538	54.24	A	0.9523
1525	6.558	1147	A	0.9523
1512	6.615	20.82	A	0.9523
1506	6.641	71.06	A	0.9523
1493	6.699	42.95	A	0.9523
1479	6.762	94	A	0.9523
1478	6.766	1.272	A	0.9523
1471	6.796	465.4	A	0.9523
1464	6.832	98.64	A	0.9523
1459	6.856	25.36	A	0.9523
1456	6.869	183.1	A	0.9523
1451	6.892	286	A	0.9523
1442	6.936	18.71	A	0.9523
1438	6.953	29.13	A	0.9523
1431	6.986	68.08	A	0.9523
1420	7.041	72	A	0.9523
1403	7.126	1.179	A	0.9523
1395	7.171	11.8	A	0.9523
1380	7.245	67.18	A	0.9523
1371	7.295	30.34	A	0.9523
1367	7.313	38.41	A	0.9523
1352	7.397	66.41	A	0.9523
1344	7.442	133.8	A	0.9523
1338	7.476	23.4	A	0.9523
1330	7.518	12.16	A	0.9523
1325	7.548	193.8	A	0.9523
1323	7.559	192.1	A	0.9523
1316	7.6	191.3	A	0.9523
1312	7.625	101.9	A	0.9523
1294	7.726	137.9	A	0.9523
1291	7.744	9.156	A	0.9523
1290	7.753	76.22	A	0.9523
1285	7.78	20.02	A	0.9523
1283	7.794	71.73	A	0.9523
1277	7.831	19.11	A	0.9523
1274	7.85	36.11	A	0.9523
1265	7.906	188.9	A	0.9523
1258	7.949	179.2	A	0.9523
1251	7.997	263.5	A	0.9523
1241	8.058	735.8	A	0.9523
1237	8.083	63.54	A	0.9523
1235	8.099	3.312	A	0.9523
1228	8.141	388.4	A	0.9523
1216	8.224	2336	A	0.9523
1206	8.291	1.623	A	0.9523
1205	8.299	729.7	A	0.9523
1195	8.367	342.8	A	0.9523
1192	8.391	188.5	A	0.9523
1188	8.42	136.8	A	0.9523
1174	8.521	93.65	A	0.9523
1172	8.535	54.18	A	0.9523
1157	8.644	5.639	A	0.9523
1141	8.765	17.2	A	0.9523
1135	8.811	28.57	A	0.9523
1112	8.989	16	A	0.9523
1107	9.032	5.185	A	0.9523
1097	9.115	194.8	A	0.9523
1096	9.125	14.63	A	0.9523
1093	9.153	161.7	A	0.9523
1077	9.283	0.8876	A	0.9523
1070	9.343	2.988	A	0.9523
1059	9.444	0.0442	A	0.9523
1053	9.498	6.377	A	0.9563
1049	9.531	35.22	A	0.9563
1038	9.636	174.7	A	0.9563
1018	9.825	21.27	A	0.9563
1007	9.93	22	A	0.9563
986.2	10.14	122	A	0.9563
983.1	10.17	27.24	A	0.9563
980.4	10.2	16.53	A	0.9563
962.1	10.39	0.0774	A	0.9563
953.2	10.49	0.011	A	0.9563
948.6	10.54	1.408	A	0.9563
943.5	10.6	1.266	A	0.9563
941.3	10.62	1.112	A	0.9563
934.8	10.7	0.3938	A	0.9563
928.8	10.77	33.92	A	0.9563
921.8	10.85	0.9186	A	0.9563
921.1	10.86	0.2254	A	0.9563
907.7	11.02	1.413	A	0.9563
864.8	11.56	0.9895	A	0.9563
858.4	11.65	4.626	A	0.9563
852.4	11.73	13.53	A	0.9563
850.4	11.76	2.459	A	0.9563
845.8	11.82	1.666	A	0.9563
841.8	11.88	48.28	A	0.9563
837.2	11.94	11.05	A	0.9563
836.9	11.95	2.969	A	0.9563
833.4	12	7.69	A	0.9563
820.1	12.19	0.3614	A	0.9563
812.8	12.3	18.25	A	0.9563
812.2	12.31	2.159	A	0.9563
807.5	12.38	0.783	A	0.9563
790.8	12.65	5.204	A	0.9563
788.5	12.68	1.584	A	0.9563
777.2	12.87	15.87	A	0.9563
773.3	12.93	100.2	A	0.9563
772.9	12.94	126.1	A	0.9563
770.7	12.98	1.306	A	0.9563
759.6	13.16	17.65	A	0.9563
748.8	13.36	4.086	A	0.9563
745.5	13.41	44.34	A	0.9563
741.6	13.48	70.69	A	0.9563
736.2	13.58	87.57	A	0.9563
729.7	13.7	9.301	A	0.9563
723	13.83	3.414	A	0.9563
719.1	13.91	0.1053	A	0.9563
712.7	14.03	1.867	A	0.9563
692.5	14.44	0.0275	A	0.9563
689.6	14.5	8.444	A	0.9563
686.7	14.56	10.67	A	0.9563
680.8	14.69	9.077	A	0.9563
675	14.81	4.133	A	0.9563
673.4	14.85	0.2055	A	0.9563
660.9	15.13	8.425	A	0.9563
641	15.6	1.738	A	0.9563
637	15.7	3.494	A	0.9563
625.1	16	3.211	A	0.9563
623.1	16.05	1.567	A	0.9563
620	16.13	12.96	A	0.9563
614.3	16.28	6.344	A	0.9563
609.9	16.4	0.5329	A	0.9563
599.1	16.69	0.1954	A	0.9563
593.2	16.86	2.24	A	0.9563
579.7	17.25	0.4078	A	0.9563
572.2	17.48	1.603	A	0.9563
564.2	17.72	1.149	A	0.9563
552.1	18.11	0.3847	A	0.9563
549.5	18.2	0.1202	A	0.9563
546.1	18.31	0.0189	A	0.9563
525.2	19.04	0.096	A	0.9563
502.6	19.9	0.271	A	0.9563
499.8	20.01	0.502	A	0.9563
493.6	20.26	7.123	A	0.9563
488.4	20.47	0.0153	A	0.9563
480.4	20.82	0.6724	A	0.9563
472.1	21.18	0.1739	A	0.9563
459.8	21.75	6.957	A	0.9563
456.4	21.91	24.37	A	0.9563
443	22.57	128.9	A	0.9563
438.3	22.81	6.596	A	0.9563
424.1	23.58	3.224	A	0.9563
417.4	23.96	47.91	A	0.9563
414.7	24.12	26.56	A	0.9563
400.2	24.99	2.218	A	0.9563
397.3	25.17	4.909	A	0.9563
379	26.39	0.3711	A	0.9563
367.1	27.24	30.23	A	0.9563
337.7	29.61	20.53	A	0.9563
332	30.12	1.014	A	0.9563
328.8	30.42	0.4141	A	0.9563
306.3	32.65	0.2307	A	0.9563
302.9	33.02	3.199	A	0.9563
299	33.44	0.657	A	0.9563
290.4	34.43	0.1007	A	0.9563
277.8	35.99	0.3034	A	0.9563
267.1	37.45	0.3629	A	0.9563
241.4	41.42	3.248	A	0.9563
218.3	45.81	0.2709	A	0.9563
183.1	54.63	0.4419	A	0.9563
170.9	58.5	0.9399	A	0.9563
164	60.97	0.6195	A	0.9563
146.3	68.33	0.5017	A	0.9563
132.6	75.39	0.0349	A	0.9563
123.4	81.05	0.3778	A	0.9563
116.5	85.87	0.7513	A	0.9563
107	93.45	0.0916	A	0.9563
102	98.08	1.155	A	0.9563
73.3	136.4	0.0542	A	0.9563
69.83	143.2	0.0269	A	0.9563
61.51	162.6	0.1176	A	0.9563
59.05	169.3	0.3437	A	0.9563
24.16	413.9	0.0181	A	0.9563
17.17	582.3	0.0039	A	0.9563
10.81	925.2	0.0138	A	0.9563
8.283	1207	0.0001	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