NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3137	3.187	9.42	A'	0.9597
3134	3.191	20.5	A'	0.9597
3108	3.218	42.6	A'	0.9597
3103	3.223	28.1	A'	0.9597
3095	3.231	12.5	A'	0.9597
3093	3.233	17.9	A'	0.9597
3091	3.235	18.5	A'	0.9597
3088	3.238	1.65	A'	0.9597
3080	3.246	9.62	A'	0.9597
3079	3.248	32.3	A'	0.9597
3078	3.249	22.2	A'	0.9597
3073	3.254	29.4	A'	0.9597
3072	3.255	24.1	A'	0.9597
3071	3.256	45.4	A'	0.9597
3066	3.261	23.2	A'	0.9597
3058	3.27	1.54	A'	0.9597
3058	3.27	0.359	A'	0.9597
3058	3.27	0.614	A'	0.9597
3052	3.276	0.339	A'	0.9597
3048	3.28	5.05	A'	0.9597
1632	6.126	0.16	A'	0.9691
1618	6.179	0.0416	A'	0.9691
1614	6.195	0.178	A'	0.9691
1612	6.202	0.257	A'	0.9691
1607	6.223	0.642	A'	0.9691
1599	6.252	2.1	A'	0.9691
1583	6.316	0.0213	A'	0.9691
1577	6.341	0.35	A'	0.9691
1572	6.359	0.657	A'	0.9691
1570	6.371	0.235	A'	0.9691
1539	6.498	2.11	A'	0.9691
1515	6.6	36.5	A'	0.9691
1503	6.654	36.9	A'	0.9691
1494	6.693	2.97	A'	0.9691
1478	6.764	1.56	A'	0.9691
1464	6.832	0.0369	A'	0.9691
1453	6.882	6.78	A'	0.9691
1448	6.904	0.248	A'	0.9691
1443	6.932	5.84	A'	0.9691
1438	6.952	1.02	A'	0.9691
1432	6.984	49.7	A'	0.9691
1401	7.14	11.7	A'	0.9691
1391	7.188	8.68	A'	0.9691
1358	7.366	1.12	A'	0.9691
1344	7.438	2.33	A'	0.9691
1335	7.493	0.836	A'	0.9691
1332	7.505	0.0427	A'	0.9691
1325	7.546	0.117	A'	0.9691
1318	7.587	0.331	A'	0.9691
1312	7.623	1.95	A'	0.9691
1309	7.64	0.78	A'	0.9691
1303	7.674	3.78	A'	0.9691
1290	7.751	3.62	A'	0.9691
1280	7.813	4.49	A'	0.9691
1270	7.874	2.94	A'	0.9691
1242	8.053	0.185	A'	0.9691
1235	8.097	2.74	A'	0.9691
1233	8.112	0.419	A'	0.9691
1224	8.171	0.0646	A'	0.9691
1206	8.293	5.46	A'	0.9691
1200	8.333	3.28	A'	0.9691
1195	8.367	0.31	A'	0.9691
1176	8.506	1.92	A'	0.9691
1171	8.542	1.47	A'	0.9691
1166	8.578	0.084	A'	0.9691
1153	8.672	1.01	A'	0.9691
1130	8.848	0.0585	A'	0.9691
1129	8.861	1.14	A'	0.9691
1116	8.958	0.0477	A'	0.9691
1107	9.032	0.0255	A'	0.9691
1076	9.292	1.89	A'	0.9794
1070	9.346	6.91	A'	0.9794
1063	9.405	1.67	A'	0.9794
1061	9.428	1.41	A'	0.9794
1028	9.725	2.68	A'	0.9794
1019	9.813	0.774	A'	0.9794
1004	9.964	2.14	A'	0.9794
997.5	10.02	0.155	A'	0.9794
968.3	10.33	0.0005	A"	0.9794
960	10.42	0.153	A'	0.9794
958.9	10.43	0	A"	0.9794
954.8	10.47	0.0538	A"	0.9794
952.8	10.5	0.0014	A"	0.9794
936.5	10.68	2.9	A"	0.9794
920.1	10.87	2.35	A"	0.9794
915	10.93	0.819	A"	0.9794
906.2	11.04	0.29	A"	0.9794
894.9	11.17	0.706	A'	0.9794
883.7	11.32	0.923	A"	0.9794
861.4	11.61	26.7	A"	0.9794
860.7	11.62	0.574	A'	0.9794
853.6	11.71	5.47	A"	0.9794
851.5	11.74	0.406	A"	0.9794
847	11.81	3.57	A"	0.9794
840.3	11.9	0.148	A"	0.9794
828.8	12.07	16.8	A"	0.9794
795.7	12.57	11.8	A"	0.9794
795.4	12.57	0.0234	A'	0.9794
780.3	12.82	0.298	A'	0.9794
774.5	12.91	0.0212	A"	0.9794
761.8	13.13	9.22	A"	0.9794
758.6	13.18	2.68	A"	0.9794
753.9	13.27	103	A"	0.9794
750.3	13.33	5.88	A"	0.9794
745.3	13.42	5.14	A"	0.9794
742.5	13.47	2.23	A"	0.9794
723.4	13.82	0.25	A'	0.9794
718.6	13.92	0.113	A'	0.9794
715.7	13.97	19	A"	0.9794
702.2	14.24	0.001	A"	0.9794
696.2	14.36	1.9	A'	0.9794
685.6	14.59	2.94	A"	0.9794
662.4	15.1	1.36	A'	0.9794
657	15.22	3.79	A"	0.9794
645.1	15.5	1.11	A'	0.9794
631.2	15.84	2.37	A'	0.9794
621.2	16.1	1.55	A'	0.9794
619.3	16.15	1.61	A'	0.9794
587	17.04	4.4	A'	0.9794
567.2	17.63	0.476	A'	0.9794
560.8	17.83	1.06	A"	0.9794
555	18.02	0.0053	A"	0.9794
547.4	18.27	0.191	A"	0.9794
535.9	18.66	1.87	A'	0.9794
534.2	18.72	0.399	A"	0.9794
503.7	19.85	10.3	A'	0.9794
481.2	20.78	3.98	A"	0.9794
465	21.5	4.25	A"	0.9794
459.6	21.76	0.245	A'	0.9794
443	22.57	0	A"	0.9794
430.1	23.25	1.17	A"	0.9794
428.9	23.31	0.326	A'	0.9794
420	23.81	1.87	A"	0.9794
405.9	24.64	0.0616	A"	0.9794
405.7	24.65	0.88	A'	0.9794
372.8	26.82	0.305	A'	0.9794
367	27.25	0.0141	A"	0.9794
317.4	31.5	0.469	A'	0.9794
303.7	32.92	0.158	A"	0.9794
285.4	35.04	0.0568	A'	0.9794
272.7	36.67	0.0105	A"	0.9794
237.7	42.06	0.0917	A"	0.9794
216.7	46.15	0.144	A'	0.9794
213.5	46.84	0.331	A"	0.9794
207.3	48.24	0.0788	A'	0.9794
163.7	61.09	0.458	A"	0.9794
155.4	64.35	0.0457	A'	0.9794
133.2	75.06	0.0167	A"	0.9794
101.7	98.31	0.0135	A"	0.9794
77.79	128.5	0.0412	A'	0.9794
75.1	133.2	0.0014	A"	0.9794
61.05	163.8	0.769	A"	0.9794
48.82	204.8	0.112	A"	0.9794
41.4	241.6	0.0423	A"	0.9794
16.81	595	0.0016	A"	0.9794
7.968	1255	0	A"	0.9794

Vibrations

Note(s):

#b3lyp/6-31G* freq guess=check geom=check scf=(xqc,MaxConventional=64 maxcycles=128)

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