NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3123	3.202	9.04	A'	0.9595
3107	3.218	37.6	A'	0.9595
3104	3.222	36.3	A'	0.9595
3089	3.237	17	A'	0.9595
3084	3.242	1.44	A'	0.9595
3083	3.243	66.6	A'	0.9595
3082	3.245	26.1	A'	0.9595
3080	3.247	15.3	A'	0.9595
3077	3.25	31.9	A'	0.9595
3073	3.254	55.6	A'	0.9595
3069	3.259	42	A'	0.9595
3068	3.259	35.7	A'	0.9595
3061	3.267	6.88	A'	0.9595
3059	3.269	0.565	A'	0.9595
3053	3.275	1.6	A'	0.9595
3051	3.278	4.66	A'	0.9595
3049	3.28	10.7	A'	0.9595
3047	3.282	1.46	A'	0.9595
3047	3.282	1.51	A'	0.9595
3044	3.285	13.5	A'	0.9595
1609	6.214	3.69	A'	0.9523
1602	6.241	0.392	A'	0.9523
1598	6.26	1.21	A'	0.9523
1591	6.286	1.5	A'	0.9523
1583	6.318	2.2	A'	0.9523
1578	6.337	2.82	A'	0.9523
1564	6.394	0.148	A'	0.9523
1549	6.455	0.0274	A'	0.9523
1539	6.497	0.791	A'	0.9523
1529	6.539	0.456	A'	0.9523
1515	6.599	8.72	A'	0.9523
1499	6.671	4.99	A'	0.9523
1489	6.715	28.6	A'	0.9523
1480	6.757	10.2	A'	0.9523
1457	6.865	2.41	A'	0.9523
1454	6.876	13.5	A'	0.9523
1442	6.936	17.5	A'	0.9523
1429	6.996	10.6	A'	0.9523
1428	7.002	17.1	A'	0.9523
1423	7.026	6.99	A'	0.9523
1409	7.099	4.75	A'	0.9523
1382	7.235	0.106	A'	0.9523
1377	7.263	0.629	A'	0.9523
1370	7.3	9.17	A'	0.9523
1352	7.395	0.531	A'	0.9523
1337	7.478	2.97	A'	0.9523
1331	7.512	1.78	A'	0.9523
1318	7.585	1.32	A'	0.9523
1311	7.629	0.773	A'	0.9523
1307	7.65	0.72	A'	0.9523
1298	7.705	0.089	A'	0.9523
1293	7.732	1.56	A'	0.9523
1279	7.818	0.132	A'	0.9523
1277	7.829	3.48	A'	0.9523
1274	7.852	4.09	A'	0.9523
1257	7.952	1.2	A'	0.9523
1244	8.041	3.1	A'	0.9523
1229	8.137	2.03	A'	0.9523
1215	8.231	3.6	A'	0.9523
1212	8.249	4.63	A'	0.9523
1199	8.341	3.89	A'	0.9523
1196	8.363	0.764	A'	0.9523
1182	8.462	5.44	A'	0.9523
1182	8.464	0.267	A'	0.9523
1172	8.532	0.141	A'	0.9523
1169	8.554	1.18	A'	0.9523
1158	8.637	5.52	A'	0.9523
1151	8.685	0.164	A'	0.9523
1120	8.932	1.33	A'	0.9523
1110	9.012	0.0016	A'	0.9523
1103	9.065	0.569	A'	0.9523
1056	9.469	3.2	A'	0.9563
1040	9.617	0.283	A'	0.9563
1035	9.664	4.19	A'	0.9563
1011	9.892	3.14	A'	0.9563
998.8	10.01	1.45	A'	0.9563
987.4	10.13	0	A"	0.9563
985.5	10.15	0.0229	A"	0.9563
980.1	10.2	0.0024	A"	0.9563
970.8	10.3	0.0017	A"	0.9563
959.7	10.42	1.74	A'	0.9563
956.9	10.45	5.31	A"	0.9563
942	10.62	4.17	A"	0.9563
936.1	10.68	3.3	A"	0.9563
916.6	10.91	0.614	A'	0.9563
909.6	10.99	0.281	A"	0.9563
905.8	11.04	2.31	A'	0.9563
900.4	11.11	62.9	A"	0.9563
885.3	11.3	31.7	A"	0.9563
875.2	11.43	1.88	A'	0.9563
872	11.47	0.0095	A"	0.9563
866.9	11.54	7.59	A"	0.9563
863	11.59	3.81	A"	0.9563
855.4	11.69	2.81	A"	0.9563
839.4	11.91	2.11	A"	0.9563
836.2	11.96	0.969	A"	0.9563
827.8	12.08	0.721	A'	0.9563
806.5	12.4	28.5	A"	0.9563
777.4	12.86	0.796	A"	0.9563
775.9	12.89	0.162	A'	0.9563
761.9	13.12	7.95	A"	0.9563
756.9	13.21	17.3	A"	0.9563
756.5	13.22	27.9	A"	0.9563
755.3	13.24	1.68	A'	0.9563
749.5	13.34	1.96	A'	0.9563
740.8	13.5	17.4	A"	0.9563
740.1	13.51	54	A"	0.9563
728.7	13.72	0.654	A'	0.9563
722.3	13.85	2.53	A"	0.9563
710.5	14.08	0.0468	A"	0.9563
700	14.29	2.85	A'	0.9563
695.8	14.37	1.37	A'	0.9563
683.4	14.63	0.241	A"	0.9563
650.1	15.38	5.97	A"	0.9563
643.7	15.54	2.86	A'	0.9563
636.1	15.72	4.54	A'	0.9563
635.4	15.74	0.0586	A'	0.9563
611.7	16.35	1.58	A'	0.9563
580.3	17.23	0.249	A'	0.9563
559.1	17.88	1.38	A"	0.9563
548.9	18.22	0.475	A'	0.9563
544.4	18.37	2.05	A"	0.9563
538.5	18.57	1.78	A"	0.9563
523.1	19.12	0.757	A'	0.9563
522.2	19.15	0.0025	A"	0.9563
484.2	20.65	5.01	A'	0.9563
483.2	20.7	2.06	A'	0.9563
479	20.88	4.42	A'	0.9563
469.1	21.32	7.99	A"	0.9563
463.7	21.57	3.72	A"	0.9563
451	22.17	1.57	A"	0.9563
428.1	23.36	3.64	A"	0.9563
419.2	23.85	2.68	A"	0.9563
410.4	24.37	1.47	A'	0.9563
396.2	25.24	0.359	A"	0.9563
389.6	25.67	0.0991	A'	0.9563
340.5	29.37	0.221	A"	0.9563
340	29.41	0.908	A'	0.9563
321.9	31.07	0.0279	A"	0.9563
295.6	33.83	0.0164	A"	0.9563
252.9	39.55	0.182	A'	0.9563
247.8	40.36	1.04	A"	0.9563
222.4	44.97	0.609	A'	0.9563
220.5	45.36	1.06	A"	0.9563
199.2	50.2	0.0153	A'	0.9563
180.2	55.49	0.473	A"	0.9563
150.5	66.45	0.184	A"	0.9563
138.1	72.39	0.142	A'	0.9563
122.7	81.48	0.0216	A"	0.9563
117.5	85.1	0.0439	A"	0.9563
72.05	138.8	0.0017	A"	0.9563
63.1	158.5	0.0287	A'	0.9563
54.83	182.4	0.0297	A"	0.9563
39.49	253.2	0.534	A"	0.9563
17.98	556.2	0.0016	A"	0.9563
14.42	693.5	0.0006	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