NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3140	3.185	10.1	A'	0.9595
3136	3.189	26.5	A'	0.9595
3111	3.214	49.7	A'	0.9595
3106	3.22	30.3	A'	0.9595
3099	3.227	15.4	A'	0.9595
3097	3.229	30.4	A'	0.9595
3095	3.232	16.8	A'	0.9595
3091	3.236	3.39	A'	0.9595
3084	3.243	44.9	A'	0.9595
3082	3.245	18.4	A'	0.9595
3080	3.247	15	A'	0.9595
3075	3.252	33	A'	0.9595
3073	3.254	27.2	A'	0.9595
3073	3.254	50.5	A'	0.9595
3068	3.259	26	A'	0.9595
3059	3.269	1.72	A'	0.9595
3059	3.269	0.423	A'	0.9595
3058	3.27	0.677	A'	0.9595
3052	3.276	0.203	A'	0.9595
3048	3.28	5.42	A'	0.9595
1607	6.223	0.184	A'	0.9523
1593	6.277	0.11	A'	0.9523
1588	6.297	0.0391	A'	0.9523
1585	6.308	0.0942	A'	0.9523
1581	6.324	0.631	A'	0.9523
1576	6.346	2.22	A'	0.9523
1556	6.426	0.0989	A'	0.9523
1551	6.446	0.36	A'	0.9523
1548	6.458	0.49	A'	0.9523
1543	6.48	0.133	A'	0.9523
1519	6.585	0.919	A'	0.9523
1499	6.672	41	A'	0.9523
1489	6.715	44	A'	0.9523
1482	6.75	2.93	A'	0.9523
1467	6.818	2.33	A'	0.9523
1449	6.903	0.662	A'	0.9523
1447	6.912	7.96	A'	0.9523
1441	6.941	0.142	A'	0.9523
1436	6.963	11.9	A'	0.9523
1427	7.008	45	A'	0.9523
1420	7.04	4.46	A'	0.9523
1385	7.222	14.8	A'	0.9523
1376	7.265	4.36	A'	0.9523
1345	7.433	2.83	A'	0.9523
1338	7.474	2.93	A'	0.9523
1330	7.516	0.582	A'	0.9523
1319	7.583	0.34	A'	0.9523
1314	7.611	0.152	A'	0.9523
1312	7.621	0.629	A'	0.9523
1308	7.645	0.939	A'	0.9523
1303	7.677	0.802	A'	0.9523
1296	7.718	0.214	A'	0.9523
1286	7.773	11	A'	0.9523
1285	7.781	1.2	A'	0.9523
1262	7.924	2.93	A'	0.9523
1242	8.055	0.422	A'	0.9523
1235	8.096	2.96	A'	0.9523
1229	8.136	0.893	A'	0.9523
1219	8.2	0.042	A'	0.9523
1204	8.304	5.16	A'	0.9523
1198	8.345	4.45	A'	0.9523
1190	8.403	0.0185	A'	0.9523
1185	8.436	1.9	A'	0.9523
1181	8.466	1.6	A'	0.9523
1178	8.489	0.0424	A'	0.9523
1166	8.577	1.07	A'	0.9523
1130	8.846	0.37	A'	0.9523
1129	8.861	0.548	A'	0.9523
1113	8.988	0.0343	A'	0.9523
1102	9.075	0.0206	A'	0.9523
1059	9.445	1.13	A'	0.9523
1057	9.456	5.5	A'	0.9563
1054	9.488	2.23	A'	0.9563
1050	9.521	1.68	A'	0.9563
1018	9.822	1.37	A'	0.9563
1007	9.928	1.4	A'	0.9563
1007	9.935	0.236	A'	0.9563
996.4	10.04	2.63	A'	0.9563
987.1	10.13	0.0003	A"	0.9563
982.8	10.17	0	A"	0.9563
980.1	10.2	0.0168	A"	0.9563
978.7	10.22	0.0002	A"	0.9563
963.8	10.38	0.0731	A'	0.9563
953.2	10.49	4.28	A"	0.9563
939.7	10.64	2.62	A"	0.9563
935.2	10.69	1.07	A"	0.9563
930.3	10.75	0.112	A"	0.9563
896.6	11.15	0.881	A'	0.9563
895.2	11.17	0.341	A"	0.9563
875.6	11.42	36.9	A"	0.9563
864.9	11.56	7.41	A"	0.9563
860.8	11.62	0.395	A'	0.9563
860.3	11.62	5.49	A"	0.9563
858.9	11.64	6.91	A"	0.9563
854.2	11.71	1.52	A"	0.9563
845.4	11.83	3.88	A"	0.9563
838.5	11.93	4.56	A"	0.9563
788.6	12.68	0.0673	A'	0.9563
778.4	12.85	0.187	A'	0.9563
773	12.94	0.113	A"	0.9563
766.5	13.05	10.6	A"	0.9563
760.5	13.15	6.13	A"	0.9563
755.3	13.24	149	A"	0.9563
751.9	13.3	0.0024	A"	0.9563
744.2	13.44	3.64	A"	0.9563
742.9	13.46	5.82	A"	0.9563
723.9	13.81	0.148	A'	0.9563
720.6	13.88	0.208	A'	0.9563
717.3	13.94	28	A"	0.9563
705.3	14.18	0.292	A"	0.9563
694.1	14.41	1.94	A'	0.9563
685.6	14.58	2.88	A"	0.9563
665.8	15.02	1.5	A'	0.9563
650.6	15.37	0.696	A'	0.9563
650	15.39	4.2	A"	0.9563
638.3	15.67	2.14	A'	0.9563
628.4	15.91	0.479	A'	0.9563
627	15.95	2.56	A'	0.9563
591.3	16.91	3.88	A'	0.9563
572.3	17.47	0.534	A'	0.9563
559.7	17.87	1.58	A"	0.9563
555.6	18	0.0481	A"	0.9563
548	18.25	0.23	A"	0.9563
539.1	18.55	1.48	A'	0.9563
530.7	18.84	0.466	A"	0.9563
504	19.84	9.34	A'	0.9563
476.8	20.97	6.13	A"	0.9563
460.7	21.71	5.44	A"	0.9563
460.2	21.73	0.263	A'	0.9563
439.7	22.74	0.0022	A"	0.9563
429.7	23.27	0.311	A'	0.9563
427.3	23.4	2.11	A"	0.9563
417	23.98	2.44	A"	0.9563
404.8	24.71	0.788	A'	0.9563
404.1	24.74	0.0133	A"	0.9563
372.2	26.86	0.247	A'	0.9563
364.7	27.42	0.0286	A"	0.9563
316.3	31.61	0.435	A'	0.9563
304	32.89	0.233	A"	0.9563
283.6	35.26	0.0903	A'	0.9563
273.4	36.58	0.0205	A"	0.9563
239.5	41.76	0.15	A"	0.9563
215.3	46.44	0.169	A'	0.9563
213.4	46.86	0.391	A"	0.9563
205.9	48.58	0.0917	A'	0.9563
162.9	61.39	0.55	A"	0.9563
154.3	64.82	0.0569	A'	0.9563
138.5	72.2	0.0117	A"	0.9563
101.9	98.17	0.0278	A"	0.9563
78.04	128.1	0.0018	A"	0.9563
77.22	129.5	0.049	A'	0.9563
62.25	160.6	0.878	A"	0.9563
50.46	198.2	0.123	A"	0.9563
42.14	237.3	0.0779	A"	0.9563
21.62	462.5	0.0085	A"	0.9563
9.105	1098	0	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