NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3103	3.223	27.3	A'	0.9597
3097	3.229	23.4	A'	0.9597
3089	3.238	30.8	A'	0.9597
3085	3.241	5.53	A'	0.9597
3077	3.25	18.6	A'	0.9597
3077	3.25	35.7	A'	0.9597
3076	3.251	53.6	A'	0.9597
3073	3.254	8.88	A'	0.9597
3069	3.259	14.4	A'	0.9597
3066	3.261	33.9	A'	0.9597
3065	3.262	16.9	A'	0.9597
3062	3.266	12.8	A'	0.9597
3061	3.267	16.4	A'	0.9597
3060	3.268	7.89	A'	0.9597
3054	3.274	11.1	A'	0.9597
3053	3.275	7.89	A'	0.9597
3050	3.278	4.31	A'	0.9597
3050	3.279	1.07	A'	0.9597
3048	3.281	0.111	A'	0.9597
3047	3.282	0.622	A'	0.9597
1626	6.151	2.07	A'	0.9691
1623	6.16	0.327	A'	0.9691
1623	6.162	0.853	A'	0.9691
1619	6.178	0.0352	A'	0.9691
1616	6.19	0.158	A'	0.9691
1611	6.206	2.77	A'	0.9691
1602	6.243	4.62	A'	0.9691
1595	6.27	2.14	A'	0.9691
1561	6.405	0.658	A'	0.9691
1559	6.416	0.526	A'	0.9691
1528	6.543	0.539	A'	0.9691
1517	6.592	23.3	A'	0.9691
1509	6.627	11.8	A'	0.9691
1490	6.711	0.0472	A'	0.9691
1468	6.81	10.7	A'	0.9691
1458	6.861	1.55	A'	0.9691
1449	6.903	15.5	A'	0.9691
1440	6.943	3.48	A'	0.9691
1436	6.964	9.56	A'	0.9691
1432	6.984	0.771	A'	0.9691
1427	7.005	9.43	A'	0.9691
1420	7.041	2.88	A'	0.9691
1384	7.223	0.909	A'	0.9691
1377	7.263	0.957	A'	0.9691
1363	7.339	1.88	A'	0.9691
1357	7.37	1.38	A'	0.9691
1349	7.413	2.19	A'	0.9691
1337	7.477	3.65	A'	0.9691
1332	7.505	6.27	A'	0.9691
1325	7.546	0.81	A'	0.9691
1295	7.724	1	A'	0.9691
1291	7.744	2.22	A'	0.9691
1280	7.812	0.621	A'	0.9691
1275	7.846	3.09	A'	0.9691
1257	7.956	2.13	A'	0.9691
1251	7.993	2.27	A'	0.9691
1232	8.116	3.65	A'	0.9691
1218	8.208	1.82	A'	0.9691
1214	8.239	6.15	A'	0.9691
1213	8.244	7.88	A'	0.9691
1207	8.287	1.43	A'	0.9691
1194	8.373	1.37	A'	0.9691
1193	8.384	2.38	A'	0.9691
1179	8.485	3.83	A'	0.9691
1168	8.561	1.04	A'	0.9691
1161	8.616	0.38	A'	0.9691
1158	8.639	2.78	A'	0.9691
1148	8.713	0.785	A'	0.9691
1142	8.76	0.128	A'	0.9691
1124	8.896	1.63	A'	0.9691
1101	9.085	0.45	A'	0.9691
1087	9.196	0.291	A'	0.9794
1051	9.518	1.12	A'	0.9794
1047	9.553	7.54	A'	0.9794
1036	9.649	0.0047	A'	0.9794
992.8	10.07	1.68	A'	0.9794
965.5	10.36	0.0753	A"	0.9794
965.1	10.36	0.0057	A"	0.9794
956.4	10.46	0.0014	A"	0.9794
952.1	10.5	0.0021	A"	0.9794
944.1	10.59	0.0097	A"	0.9794
932.7	10.72	0.0234	A"	0.9794
926	10.8	3.13	A'	0.9794
925.5	10.81	4.99	A"	0.9794
921.1	10.86	3.44	A"	0.9794
892.3	11.21	1.91	A'	0.9794
886.2	11.28	6.98	A"	0.9794
875.5	11.42	2.36	A'	0.9794
874.4	11.44	84.4	A"	0.9794
872.7	11.46	2.98	A"	0.9794
865.2	11.56	0.489	A'	0.9794
863	11.59	0.618	A"	0.9794
859.4	11.64	0.824	A"	0.9794
852.8	11.73	0.547	A"	0.9794
834.3	11.99	20.8	A'	0.9794
818.9	12.21	16.6	A"	0.9794
809.5	12.35	32.5	A"	0.9794
805.9	12.41	0.372	A"	0.9794
798.1	12.53	0.307	A'	0.9794
794.8	12.58	7.06	A"	0.9794
779.2	12.83	0.172	A"	0.9794
776.2	12.88	0.728	A"	0.9794
765.9	13.06	2.43	A"	0.9794
759.3	13.17	0.672	A'	0.9794
755.6	13.24	0.416	A'	0.9794
750.1	13.33	41	A"	0.9794
743.7	13.45	21.6	A"	0.9794
728.2	13.73	0.689	A'	0.9794
724.1	13.81	0.751	A"	0.9794
715.6	13.97	1.7	A'	0.9794
699.5	14.3	0.0471	A"	0.9794
692.4	14.44	17.1	A'	0.9794
662	15.11	2.35	A"	0.9794
659.8	15.16	21.2	A'	0.9794
640.8	15.61	1.48	A'	0.9794
620.4	16.12	4.09	A"	0.9794
601.5	16.63	1.39	A'	0.9794
584.6	17.11	1.78	A"	0.9794
568	17.6	0.198	A'	0.9794
560.7	17.83	0.72	A"	0.9794
544.5	18.37	0.0163	A'	0.9794
536.9	18.62	2.35	A"	0.9794
527.5	18.96	0.287	A'	0.9794
524.8	19.05	0.457	A"	0.9794
523.4	19.11	0.452	A"	0.9794
509.8	19.61	1.93	A'	0.9794
494.8	20.21	2.1	A'	0.9794
485.8	20.58	1.03	A"	0.9794
477.7	20.93	6.32	A'	0.9794
461.2	21.68	1.52	A'	0.9794
436.6	22.91	8.3	A"	0.9794
428.7	23.33	1.08	A"	0.9794
427.3	23.4	4.09	A'	0.9794
413.4	24.19	4.59	A'	0.9794
404.1	24.75	0.0931	A"	0.9794
382	26.18	0.049	A"	0.9794
360.8	27.72	0.0756	A"	0.9794
355.7	28.11	2.16	A'	0.9794
329.3	30.36	0.0445	A'	0.9794
301.2	33.2	0.108	A"	0.9794
293	34.12	0.515	A"	0.9794
248.6	40.22	0.0019	A"	0.9794
245.4	40.74	0.702	A'	0.9794
213.2	46.9	1.34	A"	0.9794
197.4	50.66	2.59	A"	0.9794
161.8	61.81	0.173	A"	0.9794
155.5	64.3	0.0606	A'	0.9794
144.3	69.28	0.0628	A'	0.9794
141.8	70.54	0.0696	A"	0.9794
106.1	94.23	0.0008	A"	0.9794
99.07	100.9	0.156	A"	0.9794
69.14	144.6	0.0499	A"	0.9794
60.73	164.7	0.072	A'	0.9794
41.21	242.6	0.0006	A"	0.9794
27.22	367.4	0	A"	0.9794
17.85	560.2	0.0761	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