NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3124	3.201	0.0733	A₁	0.9595
3123	3.202	118.8	B₁	0.9595
3121	3.204	83.09	B₂	0.9595
3121	3.204	0	A₂	0.9595
3097	3.229	0.9364	A₁	0.9595
3097	3.229	338	B₁	0.9595
3092	3.234	2.273	B₂	0.9595
3092	3.234	0.0077	A₁	0.9595
3091	3.235	0	A₂	0.9595
3090	3.236	52.06	B₁	0.9595
3086	3.241	0.7782	A₁	0.9595
3085	3.241	79.7	B₂	0.9595
3080	3.247	0	A₂	0.9595
3080	3.247	1.134	B₁	0.9595
3077	3.249	1.382	B₂	0.9595
3077	3.25	0	A₂	0.9595
3061	3.267	0.4319	A₁	0.9595
3060	3.268	265.3	B₁	0.9595
3057	3.271	173.1	B₂	0.9595
3057	3.271	0	A₂	0.9595
3041	3.288	0.0444	A₁	0.9595
3041	3.289	35.65	B₁	0.9595
3040	3.289	0	A₂	0.9595
3040	3.29	9.007	B₂	0.9595
3032	3.298	1.022	A₁	0.9595
3031	3.299	101.2	B₂	0.9595
1581	6.326	0	A₂	0.9523
1581	6.327	13.07	B₂	0.9523
1576	6.344	0.3857	A₁	0.9523
1568	6.377	2088	B₁	0.9523
1548	6.458	88.73	B₂	0.9523
1544	6.477	3.347	A₁	0.9523
1539	6.5	0	A₂	0.9523
1537	6.505	0.1457	B₁	0.9523
1536	6.511	1.29	A₁	0.9523
1535	6.516	753.6	B₁	0.9523
1533	6.525	0.698	B₂	0.9523
1530	6.535	0	A₂	0.9523
1503	6.653	0.0633	A₁	0.9523
1492	6.704	412.5	B₁	0.9523
1481	6.75	70.56	B₂	0.9523
1481	6.753	0.1464	A₁	0.9523
1479	6.759	0	A₂	0.9523
1477	6.772	0	A₂	0.9523
1457	6.864	0.8925	B₁	0.9523
1451	6.893	0.055	B₂	0.9523
1442	6.933	0	A₂	0.9523
1436	6.964	1.34	B₁	0.9523
1433	6.976	0.7288	A₁	0.9523
1430	6.994	3.586	B₂	0.9523
1428	7.002	0.014	A₁	0.9523
1424	7.021	372.3	B₁	0.9523
1408	7.103	27.87	B₂	0.9523
1402	7.134	0	A₂	0.9523
1395	7.168	2496	B₁	0.9523
1380	7.244	0	A₂	0.9523
1374	7.279	0.1649	A₁	0.9523
1350	7.41	24.89	B₂	0.9523
1339	7.469	80.46	B₁	0.9523
1334	7.498	0.6975	A₁	0.9523
1325	7.549	0.1322	A₁	0.9523
1315	7.607	0	A₂	0.9523
1308	7.645	240.4	B₁	0.9523
1307	7.649	8.555	B₂	0.9523
1307	7.652	0	A₂	0.9523
1306	7.658	0.0452	A₁	0.9523
1291	7.747	1744	B₁	0.9523
1289	7.756	0	A₂	0.9523
1287	7.769	19.42	B₂	0.9523
1276	7.835	0	A₂	0.9523
1275	7.843	2.118	A₁	0.9523
1272	7.864	5694	B₁	0.9523
1263	7.919	1970	B₁	0.9523
1259	7.94	0.1776	B₂	0.9523
1238	8.076	0.0072	A₁	0.9523
1232	8.116	60.92	B₁	0.9523
1231	8.122	0	A₁	0.9523
1226	8.156	714.9	B₁	0.9523
1216	8.223	4.5	A₁	0.9523
1216	8.223	0	A₂	0.9523
1203	8.313	7.13	B₂	0.9523
1188	8.417	133	B₁	0.9523
1187	8.421	0	A₂	0.9523
1180	8.475	0.0353	A₁	0.9523
1179	8.484	4.879	B₁	0.9523
1171	8.54	3.3	B₂	0.9523
1170	8.548	0	A₂	0.9523
1127	8.877	2.32	B₂	0.9523
1123	8.901	0	A₂	0.9523
1113	8.986	0.7819	B₂	0.9523
1098	9.111	0.5887	A₁	0.9523
1094	9.141	15.38	B₁	0.9523
1094	9.141	0.01	A₁	0.9523
1083	9.235	0	A₂	0.9523
1072	9.326	96.91	B₁	0.9523
1058	9.451	75.41	B₁	0.9563
1058	9.453	0.1355	A₁	0.9563
1054	9.486	43.86	B₂	0.9563
1053	9.5	0	A₂	0.9563
1051	9.513	0.2795	A₁	0.9563
1039	9.629	26.16	B₂	0.9563
1024	9.77	15.75	B₁	0.9563
1022	9.788	0	A₂	0.9563
1008	9.921	0.1293	B₂	0.9563
993.8	10.06	0.0028	A₁	0.9563
983.8	10.16	27.76	B₂	0.9563
959.9	10.42	0.246	A₁	0.9563
959.9	10.42	0.0039	B₁	0.9563
957.7	10.44	0.0085	B₂	0.9563
957.6	10.44	0	A₂	0.9563
937.8	10.66	0	A₂	0.9563
935.7	10.69	0.0458	B₂	0.9563
934.7	10.7	0.9991	A₁	0.9563
919.6	10.87	0.0153	B₁	0.9563
919.5	10.88	6.939	A₁	0.9563
905.8	11.04	0	A₂	0.9563
905.8	11.04	0.011	B₂	0.9563
874.9	11.43	0	A₂	0.9563
864.3	11.57	0.0462	B₂	0.9563
861.8	11.6	0	A₂	0.9563
852	11.74	0.488	B₁	0.9563
849.2	11.78	34.95	A₁	0.9563
848.2	11.79	0	A₂	0.9563
848.2	11.79	0.27	B₂	0.9563
842.1	11.88	11.18	B₂	0.9563
837	11.95	1.037	B₁	0.9563
835.6	11.97	8.405	A₁	0.9563
828	12.08	69.44	B₁	0.9563
812.2	12.31	0.5295	B₂	0.9563
808.3	12.37	0	A₂	0.9563
803	12.45	1.413	B₁	0.9563
792.1	12.63	1.685	A₁	0.9563
767.1	13.04	119.2	B₁	0.9563
765.5	13.06	8.582	A₁	0.9563
765.2	13.07	25.24	A₁	0.9563
761.7	13.13	0	A₂	0.9563
760	13.16	0.061	B₂	0.9563
745.3	13.42	3.063	B₂	0.9563
744.1	13.44	1.377	B₁	0.9563
743.8	13.44	205.3	A₁	0.9563
743.6	13.45	0	A₂	0.9563
731	13.68	37.28	B₂	0.9563
716.5	13.96	0	A₂	0.9563
710.9	14.07	0.1604	B₁	0.9563
710.4	14.08	36.25	A₁	0.9563
709	14.1	0.6257	A₁	0.9563
704	14.21	83.95	B₁	0.9563
702.6	14.23	0	A₂	0.9563
686.1	14.57	102.8	B₂	0.9563
679.6	14.71	32.95	A₁	0.9563
676.6	14.78	0.0467	B₂	0.9563
671.8	14.89	52.83	B₂	0.9563
666.7	15	0	A₂	0.9563
661.6	15.12	0	A₂	0.9563
655.8	15.25	0.0199	A₁	0.9563
632.5	15.81	0.5961	B₂	0.9563
630.6	15.86	231	B₁	0.9563
623.8	16.03	0	A₂	0.9563
623.3	16.04	0.0949	B₂	0.9563
617.6	16.19	0	A₂	0.9563
617	16.21	31.16	B₂	0.9563
598.8	16.7	3.502	B₁	0.9563
566.1	17.67	281.8	B₂	0.9563
559.2	17.88	0	A₂	0.9563
556.6	17.97	4.784	B₂	0.9563
551.6	18.13	0	A₂	0.9563
549.3	18.2	0.8955	B₂	0.9563
541.4	18.47	3.885	A₁	0.9563
533.7	18.74	0.0698	B₁	0.9563
531.8	18.81	3.444	B₁	0.9563
518.8	19.27	0.2044	A₁	0.9563
514.6	19.43	0	A₂	0.9563
491	20.37	0.5474	A₁	0.9563
489.8	20.41	37.06	B₂	0.9563
449.2	22.26	0.0787	B₂	0.9563
440	22.73	0	A₂	0.9563
434.4	23.02	0	A₂	0.9563
431.2	23.19	4.225	A₁	0.9563
426.9	23.43	2.537	B₁	0.9563
424.8	23.54	17.02	B₂	0.9563
413.3	24.19	0.005	A₁	0.9563
404.6	24.72	0	A₂	0.9563
404.5	24.72	0.0555	B₁	0.9563
401.1	24.93	0.0049	A₁	0.9563
400.1	24.99	117	B₁	0.9563
397.2	25.18	103.3	B₁	0.9563
395	25.31	0.0454	A₁	0.9563
378.2	26.44	2.641	A₁	0.9563
336.5	29.72	0.3513	B₁	0.9563
321.9	31.06	1.727	B₂	0.9563
298.4	33.51	31.98	B₁	0.9563
275.4	36.32	0.0225	A₁	0.9563
274.5	36.42	0	A₂	0.9563
269.5	37.11	0.3939	B₂	0.9563
245.9	40.67	0	A₂	0.9563
231.1	43.27	1.56	A₁	0.9563
226.2	44.22	7.405	B₁	0.9563
207.4	48.22	0.6059	B₂	0.9563
192.1	52.05	0.0628	B₁	0.9563
168.4	59.39	0	A₂	0.9563
145.4	68.76	0.0118	B₂	0.9563
140.8	71.03	0.0105	A₁	0.9563
133	75.2	0.0456	A₁	0.9563
119.7	83.57	0	A₂	0.9563
116.3	86.01	0.0132	B₁	0.9563
102.7	97.34	0	A₂	0.9563
74.02	135.1	1.121	A₁	0.9563
67.49	148.2	0.0076	B₂	0.9563
66.03	151.4	0.0451	B₁	0.9563
64.06	156.1	0	A₂	0.9563
55.15	181.3	0.0348	B₂	0.9563
44.94	222.5	0.0219	A₁	0.9563
35.08	285.1	0.0092	B₁	0.9563
13	769.5	0.0115	B₂	0.9563
7.56	1323	0.0516	A₁	0.9563
6.884	1453	0	A₂	0.9563

Vibrations

Note(s):

# b3lyp/4-31G freq guess=check geom=check int=grid=ultrafine
# pop=re gfprint

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

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
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
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, XXX, YYY, 2025 10.3847/1538-4365/ae1c38 — BibTeX - RIS