NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3107	3.218	37.3	A'	0.9595
3101	3.225	24.5	A'	0.9595
3090	3.236	9.25	A'	0.9595
3084	3.243	72.4	A'	0.9595
3079	3.247	8.87	A'	0.9595
3079	3.248	58.7	A'	0.9595
3076	3.251	6.21	A'	0.9595
3069	3.258	60.8	A'	0.9595
3068	3.259	24.7	A'	0.9595
3064	3.264	7.43	A'	0.9595
3062	3.266	22.5	A'	0.9595
3055	3.274	5.75	A'	0.9595
3054	3.274	21.7	A'	0.9595
3053	3.275	3.84	A'	0.9595
3050	3.279	0.813	A'	0.9595
3049	3.28	3.88	A'	0.9595
3048	3.28	5.12	A'	0.9595
3046	3.283	1.34	A'	0.9595
3045	3.284	23.2	A'	0.9595
3044	3.285	2.69	A'	0.9595
1610	6.211	2.23	A'	0.9523
1606	6.228	0.134	A'	0.9523
1599	6.252	0.613	A'	0.9523
1595	6.269	3.4	A'	0.9523
1588	6.299	0.0066	A'	0.9523
1582	6.32	4.83	A'	0.9523
1575	6.348	6.53	A'	0.9523
1561	6.408	1	A'	0.9523
1538	6.503	0.976	A'	0.9523
1528	6.543	1.86	A'	0.9523
1517	6.591	3.2	A'	0.9523
1504	6.649	13.9	A'	0.9523
1482	6.745	25.2	A'	0.9523
1471	6.798	2.55	A'	0.9523
1462	6.839	6.25	A'	0.9523
1447	6.913	0.229	A'	0.9523
1440	6.945	10.4	A'	0.9523
1427	7.009	4.05	A'	0.9523
1422	7.031	3.06	A'	0.9523
1414	7.073	0.27	A'	0.9523
1405	7.119	1.04	A'	0.9523
1384	7.224	0.264	A'	0.9523
1374	7.279	0.337	A'	0.9523
1367	7.314	1.07	A'	0.9523
1355	7.38	0.505	A'	0.9523
1347	7.424	6	A'	0.9523
1343	7.446	0.757	A'	0.9523
1336	7.487	9.02	A'	0.9523
1322	7.564	2.83	A'	0.9523
1317	7.591	0.0719	A'	0.9523
1301	7.685	2.21	A'	0.9523
1286	7.774	5.41	A'	0.9523
1281	7.809	2.71	A'	0.9523
1265	7.903	2.02	A'	0.9523
1262	7.923	1.74	A'	0.9523
1259	7.944	0.802	A'	0.9523
1250	8.003	8.56	A'	0.9523
1231	8.125	3.94	A'	0.9523
1227	8.147	5.98	A'	0.9523
1220	8.2	0.0781	A'	0.9523
1196	8.362	0.285	A'	0.9523
1195	8.371	1.82	A'	0.9523
1190	8.402	0.253	A'	0.9523
1179	8.484	4.08	A'	0.9523
1173	8.524	4.89	A'	0.9523
1168	8.564	0.929	A'	0.9523
1166	8.575	2.1	A'	0.9523
1156	8.652	2.35	A'	0.9523
1143	8.747	0.141	A'	0.9523
1138	8.791	3.46	A'	0.9523
1093	9.148	0.584	A'	0.9523
1070	9.349	0.178	A'	0.9523
1031	9.698	3.91	A'	0.9563
1009	9.907	2.33	A'	0.9563
1008	9.923	0.573	A'	0.9563
987.1	10.13	0.0031	A"	0.9563
986.3	10.14	0.0862	A"	0.9563
976.7	10.24	0.0007	A"	0.9563
970	10.31	0.694	A'	0.9563
965.7	10.36	0.173	A"	0.9563
956.7	10.45	0.526	A"	0.9563
953.4	10.49	5.89	A"	0.9563
941.6	10.62	3.63	A"	0.9563
908.9	11	3.56	A"	0.9563
907.2	11.02	0.671	A'	0.9563
905.2	11.05	99.4	A"	0.9563
900.8	11.1	0.194	A"	0.9563
884.4	11.31	13.8	A'	0.9563
881.3	11.35	23.6	A"	0.9563
868.2	11.52	0.953	A"	0.9563
862.8	11.59	3.54	A'	0.9563
862.1	11.6	3.27	A"	0.9563
849.6	11.77	1.49	A"	0.9563
849.5	11.77	9.83	A'	0.9563
845.4	11.83	0.0227	A"	0.9563
820.4	12.19	0.155	A'	0.9563
818.9	12.21	30.7	A"	0.9563
812.6	12.31	1.03	A'	0.9563
805.5	12.41	18.9	A"	0.9563
791.7	12.63	1.38	A"	0.9563
782.1	12.79	0.401	A'	0.9563
770.7	12.98	0.634	A"	0.9563
764.8	13.07	0.944	A"	0.9563
755.9	13.23	0.0028	A"	0.9563
754.6	13.25	0.618	A'	0.9563
748.3	13.36	53.2	A"	0.9563
742.4	13.47	37.8	A"	0.9563
734.2	13.62	0.018	A"	0.9563
721.5	13.86	5.47	A'	0.9563
718.3	13.92	3.97	A"	0.9563
690.4	14.48	6.76	A'	0.9563
683.4	14.63	0.435	A'	0.9563
655.5	15.26	3.68	A"	0.9563
655.1	15.26	0.993	A'	0.9563
632.9	15.8	0.75	A'	0.9563
625.5	15.99	0.197	A"	0.9563
613	16.31	12.6	A'	0.9563
601.2	16.63	1.17	A'	0.9563
573.7	17.43	1.38	A"	0.9563
560.5	17.84	0.0191	A'	0.9563
547.7	18.26	0.017	A"	0.9563
546.1	18.31	2.97	A'	0.9563
536	18.66	0.27	A"	0.9563
524.5	19.06	0.722	A"	0.9563
522.4	19.14	0.571	A'	0.9563
508.3	19.67	9.22	A'	0.9563
487.6	20.51	0.442	A'	0.9563
483.6	20.68	2.6	A"	0.9563
470.9	21.23	13.8	A"	0.9563
455	21.98	2.63	A'	0.9563
454.5	22	1.1	A"	0.9563
421.7	23.72	2.9	A'	0.9563
420.5	23.78	1.4	A"	0.9563
406.4	24.61	2.6	A"	0.9563
395.1	25.31	1.31	A'	0.9563
386.7	25.86	0.496	A"	0.9563
358	27.93	0.0433	A"	0.9563
336.2	29.74	0.0968	A'	0.9563
316.1	31.64	2.01	A'	0.9563
310.1	32.24	3.28	A"	0.9563
285.6	35.02	0.0094	A"	0.9563
246.2	40.62	0.554	A"	0.9563
232.7	42.98	0.773	A'	0.9563
229.7	43.54	0.0396	A"	0.9563
204.1	48.98	1.09	A"	0.9563
193.1	51.78	0.0077	A'	0.9563
165.7	60.35	0.406	A"	0.9563
138.2	72.34	0.462	A"	0.9563
118.4	84.48	0.0614	A'	0.9563
108.4	92.22	0.701	A"	0.9563
88.49	113	0.0221	A"	0.9563
69.43	144	0.0213	A"	0.9563
59.42	168.3	0.0822	A'	0.9563
47.25	211.7	0.018	A"	0.9563
27.23	367.2	0.0142	A"	0.9563
17.75	563.5	0.0812	A"	0.9563

Vibrations

Note(s):

# becke3lyp/4-31G opt=tight freq int=grid=ultrafine
# iop(5/13=1,5/22 1012,5/37=1) scf=novaracc

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

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, 282, 7, 2025 10.3847/1538-4365/ae1c38 — 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
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