NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3103	3.223	16.2	A'	0.9595
3102	3.224	30.7	A'	0.9595
3092	3.234	36.6	A'	0.9595
3083	3.243	78.3	A'	0.9595
3080	3.247	47.1	A'	0.9595
3077	3.25	4.28	A'	0.9595
3076	3.251	3.21	A'	0.9595
3070	3.258	24.5	A'	0.9595
3068	3.259	41.4	A'	0.9595
3068	3.259	33.5	A'	0.9595
3060	3.267	11	A'	0.9595
3055	3.274	16.4	A'	0.9595
3054	3.275	10.6	A'	0.9595
3053	3.275	3.44	A'	0.9595
3051	3.278	5.27	A'	0.9595
3049	3.28	16.6	A'	0.9595
3048	3.281	2.94	A'	0.9595
3047	3.282	0.438	A'	0.9595
3046	3.283	7.12	A'	0.9595
3044	3.285	4.51	A'	0.9595
1611	6.206	5.94	A'	0.9523
1603	6.24	2.05	A'	0.9523
1597	6.26	2.32	A'	0.9523
1593	6.277	0.96	A'	0.9523
1589	6.293	1.25	A'	0.9523
1581	6.323	3.15	A'	0.9523
1573	6.358	5.05	A'	0.9523
1556	6.427	2.79	A'	0.9523
1533	6.522	3.26	A'	0.9523
1524	6.561	0.737	A'	0.9523
1513	6.61	0.38	A'	0.9523
1508	6.63	1.24	A'	0.9523
1487	6.724	23.4	A'	0.9523
1466	6.824	0.454	A'	0.9523
1458	6.858	1.5	A'	0.9523
1454	6.878	6.09	A'	0.9523
1443	6.931	6.47	A'	0.9523
1424	7.02	0.167	A'	0.9523
1422	7.034	5.21	A'	0.9523
1415	7.066	5.25	A'	0.9523
1409	7.098	3.57	A'	0.9523
1381	7.24	0.862	A'	0.9523
1377	7.264	0.889	A'	0.9523
1367	7.313	0.485	A'	0.9523
1358	7.366	0.39	A'	0.9523
1342	7.449	0.78	A'	0.9523
1342	7.454	4.98	A'	0.9523
1334	7.493	9.88	A'	0.9523
1319	7.581	3.52	A'	0.9523
1305	7.663	0.0129	A'	0.9523
1294	7.73	0.434	A'	0.9523
1289	7.756	1.53	A'	0.9523
1287	7.772	0.371	A'	0.9523
1282	7.801	0.291	A'	0.9523
1275	7.842	8.42	A'	0.9523
1265	7.907	4.87	A'	0.9523
1246	8.023	3.67	A'	0.9523
1224	8.173	2.42	A'	0.9523
1220	8.197	1.36	A'	0.9523
1212	8.253	13.8	A'	0.9523
1203	8.314	2.52	A'	0.9523
1195	8.366	1.83	A'	0.9523
1193	8.384	0.235	A'	0.9523
1181	8.465	3.57	A'	0.9523
1171	8.541	0.166	A'	0.9523
1168	8.564	0.375	A'	0.9523
1160	8.624	0.204	A'	0.9523
1149	8.7	0.739	A'	0.9523
1146	8.728	6.17	A'	0.9523
1119	8.933	2.84	A'	0.9523
1101	9.08	0.716	A'	0.9523
1077	9.284	0.391	A'	0.9523
1037	9.64	3.46	A'	0.9563
1022	9.787	0.499	A'	0.9563
996.2	10.04	2.13	A'	0.9563
987.5	10.13	0.0002	A"	0.9563
985.5	10.15	0.0135	A"	0.9563
972.4	10.28	0.0022	A"	0.9563
963.3	10.38	0.474	A"	0.9563
957.7	10.44	3.42	A"	0.9563
957	10.45	2.02	A"	0.9563
950.6	10.52	2.37	A'	0.9563
942.1	10.61	4.28	A"	0.9563
917.9	10.89	1.28	A'	0.9563
911.6	10.97	3.9	A"	0.9563
902.2	11.08	88.3	A"	0.9563
889.1	11.25	0.213	A"	0.9563
887.2	11.27	5.25	A'	0.9563
879.1	11.38	44.6	A"	0.9563
875	11.43	4.53	A'	0.9563
874.1	11.44	2.83	A"	0.9563
866.8	11.54	0.738	A"	0.9563
848.8	11.78	0.0549	A'	0.9563
847.8	11.8	0.062	A"	0.9563
836.2	11.96	0.0005	A"	0.9563
824.3	12.13	5	A'	0.9563
810.8	12.33	6.31	A"	0.9563
802.3	12.46	47	A"	0.9563
798.7	12.52	3.98	A"	0.9563
778.4	12.85	0.146	A"	0.9563
777.1	12.87	5.83	A'	0.9563
763.4	13.1	4.01	A"	0.9563
761.2	13.14	3.61	A'	0.9563
758.3	13.19	0.435	A"	0.9563
744.2	13.44	0.859	A'	0.9563
743.1	13.46	35.4	A"	0.9563
738.5	13.54	34	A"	0.9563
730.9	13.68	5.29	A'	0.9563
728.6	13.73	0.599	A"	0.9563
712	14.04	5.72	A'	0.9563
710.6	14.07	0.486	A"	0.9563
700	14.29	2.63	A'	0.9563
679.8	14.71	9.68	A"	0.9563
658.2	15.19	10.3	A'	0.9563
636.7	15.7	0.358	A'	0.9563
625.5	15.99	0.76	A'	0.9563
604.5	16.54	0.0045	A"	0.9563
590.1	16.95	9.26	A'	0.9563
583.5	17.14	0.509	A"	0.9563
552.1	18.11	3.76	A'	0.9563
543.8	18.39	3.82	A"	0.9563
537.5	18.6	0.864	A'	0.9563
535.1	18.69	0.0996	A"	0.9563
519.8	19.24	0.0739	A"	0.9563
514.9	19.42	5.13	A'	0.9563
508.8	19.65	1.71	A'	0.9563
480.7	20.81	0.0299	A"	0.9563
473.7	21.11	3.59	A'	0.9563
467.8	21.38	6.02	A"	0.9563
463.8	21.56	0.159	A'	0.9563
460.9	21.7	7.63	A"	0.9563
432.5	23.12	7.6	A"	0.9563
432.1	23.14	0.779	A'	0.9563
401.6	24.9	0.623	A"	0.9563
397.1	25.18	6.49	A'	0.9563
382.3	26.16	0.223	A"	0.9563
353.6	28.28	0.297	A"	0.9563
350.1	28.57	0.754	A'	0.9563
317.1	31.54	0.207	A'	0.9563
308.4	32.43	0.445	A"	0.9563
286.7	34.88	0.499	A"	0.9563
263.6	37.94	0.222	A"	0.9563
230.9	43.31	2.71	A"	0.9563
226	44.24	1.07	A'	0.9563
181.5	55.1	0.367	A"	0.9563
163.1	61.31	0.0718	A'	0.9563
160.7	62.22	0.203	A"	0.9563
145.6	68.66	0.316	A"	0.9563
137.1	72.96	0.0191	A'	0.9563
127.5	78.4	0.0109	A"	0.9563
82.75	120.8	0.558	A"	0.9563
65.53	152.6	0.0228	A"	0.9563
60.13	166.3	0.137	A'	0.9563
49.79	200.8	0.0222	A"	0.9563
28.97	345.2	0.0297	A"	0.9563
16.04	623.3	0.0587	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