NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3113	3.213	28.1	A'	0.9597
3103	3.223	31.2	A'	0.9597
3092	3.234	1.47	A'	0.9597
3091	3.235	0.0125	A'	0.9597
3089	3.237	28.1	A'	0.9597
3082	3.245	17	A'	0.9597
3077	3.25	36.1	A'	0.9597
3075	3.252	39	A'	0.9597
3070	3.257	8.55	A'	0.9597
3069	3.259	27.1	A'	0.9597
3067	3.261	37.3	A'	0.9597
3061	3.267	17.1	A'	0.9597
3060	3.268	9.14	A'	0.9597
3055	3.273	27.1	A'	0.9597
3054	3.275	4.85	A'	0.9597
3051	3.278	3.59	A'	0.9597
3050	3.279	1.08	A'	0.9597
3048	3.281	5.39	A'	0.9597
3045	3.284	6.25	A'	0.9597
3045	3.284	7.55	A'	0.9597
1630	6.134	3.4	A'	0.9691
1625	6.153	0.853	A'	0.9691
1624	6.159	1.98	A'	0.9691
1616	6.19	0.0419	A'	0.9691
1614	6.194	3.87	A'	0.9691
1608	6.22	0.617	A'	0.9691
1591	6.287	0.669	A'	0.9691
1582	6.322	1.23	A'	0.9691
1560	6.409	4.25	A'	0.9691
1559	6.415	1.6	A'	0.9691
1538	6.504	0.892	A'	0.9691
1529	6.538	0.153	A'	0.9691
1507	6.637	4.76	A'	0.9691
1495	6.689	6	A'	0.9691
1478	6.765	33.7	A'	0.9691
1458	6.857	7.29	A'	0.9691
1449	6.9	4.26	A'	0.9691
1440	6.945	2	A'	0.9691
1430	6.995	2.25	A'	0.9691
1426	7.011	2.43	A'	0.9691
1419	7.047	0.574	A'	0.9691
1400	7.142	0.347	A'	0.9691
1394	7.173	0.004	A'	0.9691
1385	7.219	0.787	A'	0.9691
1364	7.331	4.79	A'	0.9691
1360	7.352	4.43	A'	0.9691
1344	7.441	0.718	A'	0.9691
1338	7.473	4.27	A'	0.9691
1330	7.517	3.18	A'	0.9691
1309	7.637	0.214	A'	0.9691
1291	7.747	2.3	A'	0.9691
1288	7.761	0.947	A'	0.9691
1282	7.8	2.05	A'	0.9691
1263	7.918	7.27	A'	0.9691
1259	7.941	2.65	A'	0.9691
1247	8.017	10.1	A'	0.9691
1235	8.098	0.19	A'	0.9691
1232	8.118	3.75	A'	0.9691
1224	8.167	0.425	A'	0.9691
1221	8.19	1.86	A'	0.9691
1204	8.303	0.509	A'	0.9691
1194	8.372	1.18	A'	0.9691
1192	8.388	0.807	A'	0.9691
1184	8.446	1.09	A'	0.9691
1166	8.578	4.91	A'	0.9691
1161	8.612	0.0982	A'	0.9691
1154	8.666	0.929	A'	0.9691
1151	8.689	1.69	A'	0.9691
1145	8.737	0.294	A'	0.9691
1132	8.836	2.85	A'	0.9691
1100	9.088	1.64	A'	0.9691
1080	9.261	0.039	A'	0.9794
1053	9.501	3.74	A'	0.9794
1048	9.546	2.23	A'	0.9794
1033	9.677	2.04	A'	0.9794
986	10.14	1.28	A'	0.9794
965.3	10.36	0.0049	A"	0.9794
965.1	10.36	0.154	A"	0.9794
954.3	10.48	0.0174	A"	0.9794
949	10.54	0.967	A"	0.9794
935.7	10.69	0.0122	A"	0.9794
924.9	10.81	4.14	A"	0.9794
924.1	10.82	2.73	A"	0.9794
916.2	10.91	1.82	A'	0.9794
911.7	10.97	4.92	A"	0.9794
895	11.17	0.0048	A"	0.9794
887.2	11.27	61.4	A"	0.9794
875.3	11.42	6.34	A'	0.9794
869	11.51	0.132	A'	0.9794
865.7	11.55	0.669	A"	0.9794
860.5	11.62	1.07	A"	0.9794
857.4	11.66	28.3	A'	0.9794
856.4	11.68	3.54	A"	0.9794
838.5	11.93	0	A"	0.9794
830.3	12.04	0.151	A'	0.9794
823	12.15	2.45	A'	0.9794
821.4	12.17	7.3	A"	0.9794
813.8	12.29	18.7	A"	0.9794
803.9	12.44	50.9	A"	0.9794
793	12.61	6.54	A"	0.9794
784	12.75	0.757	A'	0.9794
780.7	12.81	0.0753	A"	0.9794
777.2	12.87	4.72	A"	0.9794
751.2	13.31	36.6	A"	0.9794
749.5	13.34	0.122	A'	0.9794
744.5	13.43	24.4	A"	0.9794
741.4	13.49	0.395	A"	0.9794
735.5	13.6	0.337	A'	0.9794
734.3	13.62	1.5	A"	0.9794
712.2	14.04	4.66	A'	0.9794
692.1	14.45	1.99	A"	0.9794
674.1	14.83	14.4	A'	0.9794
673.2	14.85	1.56	A"	0.9794
659.4	15.17	1.12	A'	0.9794
618.2	16.18	0.372	A'	0.9794
616.1	16.23	0.193	A"	0.9794
605.2	16.52	8.58	A'	0.9794
588.8	16.98	1.93	A"	0.9794
574.7	17.4	0.243	A'	0.9794
550.2	18.17	1.96	A"	0.9794
537.6	18.6	6.53	A'	0.9794
535.2	18.68	1.5	A"	0.9794
527.4	18.96	0.381	A"	0.9794
525.2	19.04	0.0421	A'	0.9794
515.6	19.4	0.196	A"	0.9794
513.1	19.49	7.21	A'	0.9794
506.3	19.75	14.8	A'	0.9794
483.4	20.69	0.776	A'	0.9794
464.8	21.52	0.707	A"	0.9794
463.1	21.59	3.3	A'	0.9794
459.6	21.76	3.41	A"	0.9794
441.8	22.63	0.607	A'	0.9794
426.4	23.45	1.75	A"	0.9794
413.3	24.2	2.34	A'	0.9794
405.5	24.66	2.73	A"	0.9794
385	25.98	0.001	A"	0.9794
361.5	27.66	0.103	A"	0.9794
336.1	29.75	2.41	A'	0.9794
321.4	31.11	0.887	A'	0.9794
300.3	33.3	3.61	A"	0.9794
287.6	34.76	0.0007	A"	0.9794
246.8	40.53	0.284	A"	0.9794
242.1	41.31	0.0293	A'	0.9794
213	46.95	1.51	A"	0.9794
194.5	51.43	1.1	A"	0.9794
180.2	55.48	0.0002	A"	0.9794
180.1	55.52	0.0851	A'	0.9794
131.8	75.87	0.0376	A'	0.9794
119.9	83.39	0.148	A"	0.9794
100.8	99.2	0.142	A"	0.9794
95.16	105.1	0.0023	A"	0.9794
62.41	160.2	0.11	A'	0.9794
57.98	172.5	0.0707	A"	0.9794
47.25	211.6	0.0003	A"	0.9794
26.65	375.2	0	A"	0.9794
17.59	568.6	0.0734	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