NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3109	3.216	41.27	A	0.9597
3089	3.237	1.248	B	0.9597
3085	3.242	8.377	A	0.9597
3076	3.251	59.87	A	0.9597
3076	3.251	92.16	B	0.9597
3068	3.26	1.493	B	0.9597
3067	3.26	24.35	A	0.9597
3067	3.26	122	B	0.9597
3060	3.268	6.147	A	0.9597
3060	3.268	9.829	B	0.9597
3058	3.27	34.2	A	0.9597
3057	3.272	26.13	B	0.9597
3052	3.276	0.6218	A	0.9597
3052	3.276	1.731	B	0.9597
3050	3.279	6.366	A	0.9597
3050	3.279	2.557	B	0.9597
3049	3.28	13.47	A	0.9597
3049	3.28	1.271	B	0.9597
3047	3.282	3.65	A	0.9597
3047	3.282	11.95	B	0.9597
1630	6.136	0.1058	B	0.9691
1627	6.145	12.02	A	0.9691
1621	6.17	0.1717	B	0.9691
1604	6.233	2.315	A	0.9691
1597	6.263	26.54	B	0.9691
1587	6.3	0.1262	A	0.9691
1587	6.3	3.402	B	0.9691
1584	6.313	0.0717	A	0.9691
1584	6.315	15.45	B	0.9691
1573	6.355	11.23	A	0.9691
1569	6.373	9.126	B	0.9691
1559	6.413	5.021	A	0.9691
1549	6.458	0.0322	B	0.9691
1530	6.537	1.335	A	0.9691
1498	6.678	1.593	A	0.9691
1488	6.72	7.733	B	0.9691
1477	6.771	1.186	A	0.9691
1473	6.787	9.655	B	0.9691
1468	6.813	4.728	A	0.9691
1467	6.815	22.93	B	0.9691
1452	6.889	2.881	A	0.9691
1450	6.896	17.62	B	0.9691
1435	6.968	0.081	B	0.9691
1429	6.999	9.068	A	0.9691
1424	7.022	0.2687	A	0.9691
1419	7.049	0.0174	B	0.9691
1408	7.102	0.6279	B	0.9691
1403	7.127	1.494	A	0.9691
1394	7.172	7.758	B	0.9691
1393	7.181	0.1457	A	0.9691
1378	7.256	0.0066	A	0.9691
1378	7.258	1.479	B	0.9691
1369	7.304	1.833	B	0.9691
1364	7.334	0.3109	A	0.9691
1355	7.381	1.801	B	0.9691
1343	7.447	0.5464	A	0.9691
1335	7.489	0.714	A	0.9691
1334	7.498	7.138	B	0.9691
1326	7.544	0	A	0.9691
1313	7.614	9.14	B	0.9691
1297	7.709	0.2417	A	0.9691
1286	7.776	10.65	B	0.9691
1280	7.811	0.3836	A	0.9691
1275	7.844	0.9527	B	0.9691
1269	7.879	2.424	A	0.9691
1259	7.944	2.917	B	0.9691
1245	8.034	1.491	A	0.9691
1244	8.039	8.175	A	0.9691
1228	8.143	7.367	B	0.9691
1223	8.175	6.447	A	0.9691
1188	8.414	3.977	A	0.9691
1186	8.435	6.823	B	0.9691
1180	8.477	0.7867	A	0.9691
1178	8.488	2.348	A	0.9691
1177	8.493	0.1532	B	0.9691
1174	8.515	2.291	B	0.9691
1164	8.594	0.0175	B	0.9691
1158	8.639	5.282	A	0.9691
1143	8.75	2.232	B	0.9691
1139	8.778	5.366	B	0.9691
1134	8.817	2.597	A	0.9691
1088	9.191	0.0127	B	0.9794
1084	9.225	0.5123	A	0.9691
1081	9.251	0.077	B	0.9691
1081	9.251	1.528	A	0.9794
1069	9.359	0.2046	A	0.9794
1051	9.511	7.661	B	0.9794
1004	9.963	0.946	B	0.9794
979.3	10.21	0.8489	A	0.9794
970.8	10.3	1.193	B	0.9794
963.8	10.38	1.536	A	0.9794
959.6	10.42	0.6365	B	0.9794
959.6	10.42	0.0011	A	0.9794
949.3	10.53	1.527	B	0.9794
949.3	10.53	0.0003	A	0.9794
937.3	10.67	0.4806	B	0.9794
921.3	10.85	0.0188	A	0.9794
920.6	10.86	1.359	A	0.9794
897.1	11.15	4.287	B	0.9794
896.8	11.15	10.93	B	0.9794
891.3	11.22	0.004	A	0.9794
883.3	11.32	113.5	B	0.9794
874.7	11.43	0.1383	A	0.9794
874.1	11.44	24.6	B	0.9794
869.6	11.5	0.0014	A	0.9794
845.6	11.83	15.16	B	0.9794
834.3	11.99	0.0009	A	0.9794
833.8	11.99	2.025	B	0.9794
825.3	12.12	0.2219	A	0.9794
815.5	12.26	4.613	B	0.9794
813	12.3	0.0016	A	0.9794
809.2	12.36	0.0774	A	0.9794
803.3	12.45	23.56	B	0.9794
788.6	12.68	0.0097	A	0.9794
784	12.75	26.3	B	0.9794
773.4	12.93	0.0482	A	0.9794
764.2	13.09	0.5952	A	0.9794
763.8	13.09	0.2989	B	0.9794
758.6	13.18	0.9245	B	0.9794
757.5	13.2	0.0052	A	0.9794
756.4	13.22	0.208	B	0.9794
753.4	13.27	22.2	B	0.9794
752.6	13.29	0.2462	A	0.9794
745.1	13.42	0.1047	B	0.9794
741.9	13.48	0.6251	A	0.9794
724.5	13.8	0.0769	A	0.9794
710.2	14.08	6.224	B	0.9794
702.3	14.24	7.688	B	0.9794
683.2	14.64	8.731	B	0.9794
681.4	14.68	0.0039	A	0.9794
674.1	14.83	0.0006	A	0.9794
648.5	15.42	1.294	B	0.9794
630.8	15.85	0.0425	A	0.9794
629	15.9	0.4556	A	0.9794
615.7	16.24	1.093	A	0.9794
613.6	16.3	0.8861	B	0.9794
598.3	16.71	0.0026	A	0.9794
586.3	17.06	1.341	B	0.9794
579.9	17.25	13.27	B	0.9794
559.2	17.88	0.3633	A	0.9794
557.7	17.93	1.053	B	0.9794
556	17.99	4.439	B	0.9794
542.6	18.43	1.839	B	0.9794
540.8	18.49	0.0134	A	0.9794
532.7	18.77	0	A	0.9794
531.4	18.82	0.3601	B	0.9794
523.8	19.09	0.0195	B	0.9794
520.9	19.2	0.1287	A	0.9794
511.7	19.54	0.0081	A	0.9794
506.6	19.74	0.1737	B	0.9794
503.9	19.84	0.0383	A	0.9794
499.8	20.01	1.72	A	0.9794
499.3	20.03	6.155	B	0.9794
493.3	20.27	0.0046	A	0.9794
488	20.49	1.351	B	0.9794
457	21.88	0.6377	B	0.9794
435.8	22.95	0.5283	A	0.9794
432.7	23.11	0.3711	B	0.9794
432.3	23.13	0.0002	A	0.9794
404.4	24.73	0.0476	B	0.9794
401.2	24.93	0.0057	A	0.9794
382.1	26.17	0.0611	A	0.9794
357.6	27.96	3.152	B	0.9794
333.5	29.98	0.0045	A	0.9794
330.1	30.29	3.912	B	0.9794
323.7	30.89	1.835	B	0.9794
308.7	32.39	0.0103	B	0.9794
301.5	33.17	0.0053	B	0.9794
299.4	33.39	0.0705	A	0.9794
292.7	34.16	1.313	A	0.9794
255.5	39.14	0.0047	A	0.9794
211.2	47.35	0.0421	B	0.9794
201.4	49.65	0.8227	A	0.9794
193.5	51.67	0.1332	A	0.9794
192	52.08	2.95	B	0.9794
190	52.64	6.473	B	0.9794
177.4	56.36	0.0007	A	0.9794
165.6	60.38	0.0902	B	0.9794
156.4	63.92	0.013	A	0.9794
121.6	82.23	0.0346	B	0.9794
82.77	120.8	0.141	A	0.9794
78.16	127.9	0.0013	A	0.9794
66.56	150.2	0.4516	B	0.9794
56.59	176.7	0.0044	A	0.9794
24.96	400.7	0.1559	B	0.9794
7.853	1273	0.0003	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:

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