NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3117	3.209	20.1	A₁	0.9597
3117	3.209	35.7	B₂	0.9597
3098	3.228	1.52	A₁	0.9597
3098	3.228	0.0112	B₂	0.9597
3081	3.245	3.19	A₁	0.9597
3081	3.245	77.2	A₁	0.9597
3081	3.245	46.3	B₂	0.9597
3081	3.246	19.6	A₁	0.9597
3072	3.256	25.2	B₂	0.9597
3071	3.256	5.39	A₁	0.9597
3070	3.257	1.33	B₂	0.9597
3070	3.257	8.73	A₁	0.9597
3067	3.261	0.0193	B₂	0.9597
3066	3.261	2.95	A₁	0.9597
3065	3.262	3.25	B₂	0.9597
3065	3.262	0.181	B₂	0.9597
3062	3.265	14.1	A₁	0.9597
3062	3.266	13.8	B₂	0.9597
3062	3.266	1.25	A₁	0.9597
3062	3.266	0.0022	B₂	0.9597
1620	6.173	19.8	A₁	0.9691
1614	6.194	6.34	A₁	0.9691
1607	6.223	7.47	B₂	0.9691
1604	6.235	12.8	A₁	0.9691
1600	6.251	21.4	B₂	0.9691
1598	6.259	151	A₁	0.9691
1592	6.283	507	B₂	0.9691
1585	6.308	12.6	A₁	0.9691
1579	6.332	101	B₂	0.9691
1571	6.365	111	B₂	0.9691
1565	6.391	3.4	A₁	0.9691
1565	6.392	9.15	B₂	0.9691
1555	6.431	0.229	A₁	0.9691
1544	6.476	0.311	B₂	0.9691
1536	6.51	2.01	A₁	0.9691
1533	6.521	23.5	B₂	0.9691
1527	6.549	34.1	B₂	0.9691
1520	6.578	0.525	A₁	0.9691
1504	6.647	9.42	A₁	0.9691
1503	6.653	40.4	B₂	0.9691
1494	6.694	1.05	A₁	0.9691
1486	6.731	0.0161	A₁	0.9691
1485	6.733	35	B₂	0.9691
1484	6.737	21	B₂	0.9691
1469	6.807	2.34	B₂	0.9691
1460	6.851	13.3	A₁	0.9691
1458	6.858	0.0064	B₂	0.9691
1456	6.869	37.5	B₂	0.9691
1454	6.876	0.0603	A₁	0.9691
1446	6.914	18.5	A₁	0.9691
1444	6.923	9.25	B₂	0.9691
1428	7.003	7.05	B₂	0.9691
1423	7.025	0.0032	A₁	0.9691
1420	7.044	4.26	A₁	0.9691
1415	7.067	2.26	B₂	0.9691
1412	7.083	0.0087	A₁	0.9691
1411	7.088	1.04	B₂	0.9691
1405	7.119	1.26	A₁	0.9691
1400	7.145	0.551	B₂	0.9691
1396	7.161	4.42	A₁	0.9691
1394	7.172	9.12	B₂	0.9691
1392	7.185	1.95	A₁	0.9691
1387	7.211	7.29	A₁	0.9691
1383	7.233	4.01	B₂	0.9691
1378	7.255	19.7	B₂	0.9691
1376	7.268	5.93	A₁	0.9691
1367	7.314	44.2	B₂	0.9691
1367	7.317	9.62	A₁	0.9691
1355	7.38	1.32	A₁	0.9691
1349	7.412	14.3	B₂	0.9691
1348	7.421	10.7	A₁	0.9691
1340	7.464	13.6	A₁	0.9691
1338	7.472	141	B₂	0.9691
1333	7.503	23.6	A₁	0.9691
1322	7.564	0.282	B₂	0.9691
1316	7.601	288	A₁	0.9691
1309	7.642	7.04	B₂	0.9691
1293	7.732	69.7	A₁	0.9691
1292	7.741	2.45	A₁	0.9691
1290	7.754	7.06	B₂	0.9691
1276	7.84	75.5	A₁	0.9691
1269	7.877	181	B₂	0.9691
1267	7.891	7.5	A₁	0.9691
1265	7.903	21.1	B₂	0.9691
1254	7.973	151	A₁	0.9691
1247	8.02	17.1	B₂	0.9691
1246	8.027	58	A₁	0.9691
1226	8.154	0.101	B₂	0.9691
1218	8.212	38.6	A₁	0.9691
1216	8.223	11.9	B₂	0.9691
1207	8.286	6.82	A₁	0.9691
1195	8.366	5.28	B₂	0.9691
1190	8.406	84.8	A₁	0.9691
1178	8.486	25.2	A₁	0.9691
1167	8.569	23.4	A₁	0.9691
1167	8.57	17.3	B₂	0.9691
1165	8.581	8.29	B₂	0.9691
1161	8.616	13	A₁	0.9691
1155	8.658	12.5	A₁	0.9691
1154	8.663	0.0513	B₂	0.9691
1150	8.693	19.7	B₂	0.9691
1134	8.817	0.208	A₁	0.9691
1123	8.906	0.134	A₁	0.9691
1105	9.049	0.603	B₂	0.9691
1105	9.054	7.92	A₁	0.9691
1093	9.152	0.289	B₂	0.9691
1071	9.34	11.7	A₁	0.9794
1059	9.446	0.969	B₂	0.9794
1038	9.638	2.56	A₁	0.9794
1026	9.749	1.86	B₂	0.9794
1011	9.893	0.502	A₁	0.9794
994.1	10.06	0.224	B₂	0.9794
989.5	10.11	7.9	B₂	0.9794
970	10.31	0	A₂	0.9794
968.5	10.32	0	A₂	0.9794
966.2	10.35	0.0035	B₁	0.9794
964.7	10.37	0	A₂	0.9794
961.9	10.4	13.5	A₁	0.9794
956.2	10.46	3.66	B₁	0.9794
953.8	10.48	0	A₂	0.9794
939.9	10.64	0.114	B₁	0.9794
936	10.68	0	A₂	0.9794
918.9	10.88	1.56	B₂	0.9794
904.2	11.06	118	B₁	0.9794
898.2	11.13	0	A₂	0.9794
896.8	11.15	0.0534	B₂	0.9794
890.9	11.22	12.9	B₁	0.9794
885	11.3	0	A₂	0.9794
884.5	11.31	8.97	A₁	0.9794
852.2	11.73	61.7	B₁	0.9794
851.8	11.74	2.04	A₁	0.9794
850.3	11.76	0.182	B₂	0.9794
842	11.88	0.461	B₂	0.9794
829.3	12.06	4.73	A₁	0.9794
824.5	12.13	0.309	B₁	0.9794
823.2	12.15	0.617	A₁	0.9794
819.5	12.2	0	A₂	0.9794
816.5	12.25	0	A₂	0.9794
808.4	12.37	9.19	B₁	0.9794
801	12.48	0	A₂	0.9794
794.4	12.59	1.24	B₂	0.9794
791.7	12.63	27.2	B₁	0.9794
785.6	12.73	15.8	B₁	0.9794
778.8	12.84	0.0109	A₁	0.9794
762.4	13.12	0.386	B₂	0.9794
759.9	13.16	0	A₂	0.9794
744.5	13.43	1.51	B₂	0.9794
741.8	13.48	0	A₂	0.9794
738.2	13.55	0	A₂	0.9794
736.6	13.58	0.237	B₁	0.9794
727.5	13.75	0.0076	B₂	0.9794
723.8	13.82	0.0964	A₁	0.9794
722.9	13.83	0	A₂	0.9794
722.3	13.85	0.785	B₁	0.9794
720.2	13.88	4.3	B₁	0.9794
698.2	14.32	4.14	B₁	0.9794
692.4	14.44	1.9	B₂	0.9794
689.6	14.5	0.0055	A₁	0.9794
679.1	14.73	0	A₂	0.9794
676.1	14.79	0.0084	B₂	0.9794
656.5	15.23	0	A₂	0.9794
653.5	15.3	0.429	B₁	0.9794
647.7	15.44	0.94	A₁	0.9794
647.4	15.45	0.357	B₂	0.9794
635.1	15.75	1.3	A₁	0.9794
626.2	15.97	0	A₂	0.9794
618.4	16.17	0.381	A₁	0.9794
617.4	16.2	0.0018	B₂	0.9794
613.4	16.3	0.405	B₁	0.9794
609.5	16.41	0	A₂	0.9794
605.9	16.51	4.82	B₁	0.9794
603.1	16.58	0.0123	B₂	0.9794
600.4	16.66	4.5	A₁	0.9794
594	16.83	0	A₂	0.9794
587.5	17.02	0	A₂	0.9794
585.5	17.08	6.11	B₁	0.9794
579.2	17.27	0.0682	B₁	0.9794
575.5	17.38	0	A₂	0.9794
570.3	17.54	1.44	B₁	0.9794
568.9	17.58	0.0164	B₂	0.9794
563.6	17.74	0	A₂	0.9794
563.4	17.75	1.15	A₁	0.9794
557.4	17.94	0.0878	B₂	0.9794
556.1	17.98	4.08	B₁	0.9794
543.2	18.41	0.247	B₂	0.9794
539.3	18.54	0.103	A₁	0.9794
536.3	18.65	0	A₂	0.9794
528.2	18.93	0	A₂	0.9794
525.7	19.02	0.653	B₁	0.9794
510	19.61	4.09	A₁	0.9794
509.1	19.64	2.18	B₁	0.9794
508.6	19.66	0.0004	B₂	0.9794
488.7	20.46	0.0836	B₂	0.9794
485.1	20.61	0.66	B₂	0.9794
479.7	20.85	0.236	A₁	0.9794
462.1	21.64	0.584	B₂	0.9794
459.8	21.75	0	A₂	0.9794
450	22.22	0	A₂	0.9794
438.6	22.8	1.91	A₁	0.9794
435	22.99	2.03	A₁	0.9794
432.7	23.11	0.217	B₁	0.9794
415.7	24.06	0.629	B₂	0.9794
405.4	24.67	1.6	B₁	0.9794
403.8	24.76	0	A₂	0.9794
391	25.57	0	A₂	0.9794
389.3	25.69	0.181	B₁	0.9794
384.4	26.01	0	A₂	0.9794
372.5	26.85	0.0854	A₁	0.9794
362.9	27.55	0	A₂	0.9794
353.7	28.27	0.0272	B₂	0.9794
343.5	29.11	0.815	B₁	0.9794
332.4	30.09	0.145	A₁	0.9794
323.1	30.95	0.242	B₂	0.9794
317.9	31.45	0	A₂	0.9794
315.1	31.74	0.0107	B₁	0.9794
301.5	33.16	0.513	B₁	0.9794
298.9	33.45	0.76	A₁	0.9794
285.8	34.99	0	A₂	0.9794
277.8	36	0	A₂	0.9794
271	36.9	7.08	A₁	0.9794
258.3	38.71	0.0014	B₁	0.9794
245.5	40.74	1.65	B₁	0.9794
244.2	40.95	0	A₂	0.9794
230.5	43.38	0.616	B₂	0.9794
225.2	44.41	0.255	A₁	0.9794
221	45.24	1.85	B₁	0.9794
219.2	45.61	0	A₂	0.9794
197.2	50.7	0.746	B₂	0.9794
182	54.94	2.2	B₁	0.9794
173.2	57.74	0	A₂	0.9794
142	70.43	0.085	B₁	0.9794
127.1	78.66	0	A₂	0.9794
116.9	85.55	0.112	B₁	0.9794
114.6	87.23	0	A₂	0.9794
100.2	99.83	0.0005	B₁	0.9794
64.38	155.3	0.702	B₁	0.9794
59.13	169.1	0	A₂	0.9794
51.84	192.9	2.97	B₁	0.9794
30.58	327	0	A₂	0.9794
25.6	390.6	0.0478	B₁	0.9794

Vibrations

Note(s):

# b3lyp/6-31G* freq guess=check geom=check int=grid=ultrafine

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