NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3114	3.211	25.9	A'	0.9595
3113	3.213	51.6	A'	0.9595
3102	3.223	9.1	A'	0.9595
3098	3.228	0.909	A'	0.9595
3092	3.234	32.9	A'	0.9595
3092	3.234	18.3	A'	0.9595
3085	3.241	9.5	A'	0.9595
3082	3.244	21.1	A'	0.9595
3080	3.247	48.9	A'	0.9595
3077	3.25	35.7	A'	0.9595
3072	3.255	8.37	A'	0.9595
3069	3.258	19.4	A'	0.9595
3068	3.259	32	A'	0.9595
3061	3.267	18.4	A'	0.9595
3061	3.267	11.8	A'	0.9595
3054	3.274	14.9	A'	0.9595
3053	3.276	8.82	A'	0.9595
3051	3.278	4.82	A'	0.9595
3050	3.279	0.479	A'	0.9595
3047	3.282	0.477	A'	0.9595
1602	6.244	1.48	A'	0.9523
1599	6.255	3.61	A'	0.9523
1596	6.265	0.109	A'	0.9523
1591	6.285	2.32	A'	0.9523
1590	6.288	1.18	A'	0.9523
1584	6.313	0.307	A'	0.9523
1577	6.34	0.853	A'	0.9523
1554	6.434	4.98	A'	0.9523
1539	6.496	0.951	A'	0.9523
1533	6.523	2.08	A'	0.9523
1511	6.617	2.11	A'	0.9523
1508	6.631	3.17	A'	0.9523
1491	6.707	6.97	A'	0.9523
1481	6.753	21.8	A'	0.9523
1466	6.822	2.82	A'	0.9523
1453	6.882	14.4	A'	0.9523
1442	6.935	0.957	A'	0.9523
1432	6.981	20.9	A'	0.9523
1427	7.01	3.87	A'	0.9523
1423	7.03	4.89	A'	0.9523
1415	7.07	1.96	A'	0.9523
1398	7.151	0.61	A'	0.9523
1373	7.282	0.467	A'	0.9523
1362	7.342	0.0014	A'	0.9523
1354	7.383	0.0539	A'	0.9523
1343	7.445	4.16	A'	0.9523
1335	7.493	0.263	A'	0.9523
1330	7.52	0.303	A'	0.9523
1322	7.563	5.37	A'	0.9523
1308	7.646	0.576	A'	0.9523
1294	7.729	0.53	A'	0.9523
1285	7.779	0.096	A'	0.9523
1284	7.789	2.99	A'	0.9523
1271	7.867	11.2	A'	0.9523
1260	7.939	3.67	A'	0.9523
1241	8.055	4.32	A'	0.9523
1236	8.093	5.93	A'	0.9523
1230	8.13	3.36	A'	0.9523
1224	8.172	0.378	A'	0.9523
1214	8.238	5.21	A'	0.9523
1209	8.269	1.1	A'	0.9523
1196	8.363	0.178	A'	0.9523
1192	8.392	1	A'	0.9523
1180	8.474	1.33	A'	0.9523
1173	8.527	2.21	A'	0.9523
1166	8.577	6.65	A'	0.9523
1162	8.605	0.099	A'	0.9523
1150	8.693	0.542	A'	0.9523
1145	8.737	1.89	A'	0.9523
1127	8.87	0.232	A'	0.9523
1102	9.075	0.789	A'	0.9523
1064	9.399	0.275	A'	0.9523
1056	9.473	0.357	A'	0.9563
1034	9.674	4.45	A'	0.9563
1028	9.727	3.06	A'	0.9563
986.1	10.14	0.0726	A"	0.9563
985.6	10.15	0.008	A"	0.9563
972.8	10.28	1.43	A'	0.9563
972	10.29	0	A"	0.9563
966.1	10.35	1.25	A"	0.9563
962.9	10.39	0.0001	A"	0.9563
950.8	10.52	0.0017	A"	0.9563
942.5	10.61	4.52	A"	0.9563
940.9	10.63	0.0466	A"	0.9563
937.9	10.66	1.25	A"	0.9563
916.2	10.91	0.779	A'	0.9563
889.2	11.25	0.435	A"	0.9563
881.6	11.34	0.202	A'	0.9563
880.1	11.36	61.2	A"	0.9563
875.8	11.42	1.95	A'	0.9563
867.3	11.53	1.06	A'	0.9563
867	11.53	0.371	A"	0.9563
864.6	11.57	3.42	A"	0.9563
849.6	11.77	25.2	A'	0.9563
835.4	11.97	1.69	A'	0.9563
828.6	12.07	10.6	A"	0.9563
822.4	12.16	24	A"	0.9563
807.3	12.39	3.55	A"	0.9563
805.7	12.41	58	A"	0.9563
798.5	12.52	31.9	A"	0.9563
784.9	12.74	0.0261	A"	0.9563
772.6	12.94	0.0114	A"	0.9563
771.5	12.96	8.91	A'	0.9563
756	13.23	0.115	A'	0.9563
754.1	13.26	70.8	A"	0.9563
744.3	13.44	4.25	A"	0.9563
741	13.5	12.2	A"	0.9563
730.9	13.68	1.92	A'	0.9563
715.3	13.98	0.0615	A"	0.9563
713.6	14.01	1.48	A'	0.9563
693.6	14.42	1.96	A"	0.9563
687.3	14.55	16.7	A'	0.9563
660.9	15.13	2.93	A"	0.9563
650.7	15.37	0.121	A'	0.9563
616.9	16.21	4.47	A'	0.9563
604.9	16.53	1.6	A"	0.9563
597.7	16.73	0.849	A"	0.9563
594.8	16.81	1.61	A'	0.9563
560.4	17.84	2.12	A'	0.9563
555	18.02	0.666	A"	0.9563
545.5	18.33	6.4	A'	0.9563
539.8	18.52	4.54	A"	0.9563
527.6	18.95	28.5	A'	0.9563
521.7	19.17	0.625	A"	0.9563
520.9	19.2	0.294	A'	0.9563
516.9	19.35	0.107	A"	0.9563
500.9	19.96	1.53	A'	0.9563
489.3	20.44	0.909	A"	0.9563
480.5	20.81	0.279	A'	0.9563
465.8	21.47	4.05	A'	0.9563
449.4	22.25	1.99	A'	0.9563
444.1	22.52	0.129	A"	0.9563
430.5	23.23	8.3	A"	0.9563
420.3	23.79	1.89	A'	0.9563
401.7	24.89	2.01	A"	0.9563
379.1	26.38	0.0562	A"	0.9563
372.2	26.87	2.85	A'	0.9563
356.3	28.07	0.209	A"	0.9563
301.9	33.13	0.238	A'	0.9563
292.8	34.16	0.337	A"	0.9563
274.1	36.49	0.616	A"	0.9563
254.5	39.29	0.199	A'	0.9563
233.7	42.78	5.26	A"	0.9563
224.2	44.61	1.59	A"	0.9563
185.8	53.82	0.0002	A"	0.9563
159.5	62.7	0.0168	A'	0.9563
155	64.54	0.216	A"	0.9563
149.3	66.96	0.0471	A'	0.9563
137.2	72.91	0.142	A"	0.9563
104.4	95.76	0.119	A"	0.9563
81.64	122.5	0.193	A"	0.9563
65.53	152.6	0.117	A'	0.9563
56.14	178.1	0.0002	A"	0.9563
46.71	214.1	0.0002	A"	0.9563
28.27	353.7	0.0026	A"	0.9563
16.99	588.7	0.0694	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