NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3109	3.217	46.4	A'	0.9597
3102	3.223	10.2	A'	0.9597
3102	3.224	36.7	A'	0.9597
3089	3.237	0.123	A'	0.9597
3081	3.246	0.563	A'	0.9597
3079	3.248	23.8	A'	0.9597
3079	3.248	32.5	A'	0.9597
3077	3.25	9.48	A'	0.9597
3073	3.255	34.4	A'	0.9597
3071	3.256	43.3	A'	0.9597
3067	3.26	56.4	A'	0.9597
3066	3.261	19.5	A'	0.9597
3062	3.266	4.73	A'	0.9597
3058	3.27	0.618	A'	0.9597
3058	3.27	0.773	A'	0.9597
3053	3.275	3.67	A'	0.9597
3050	3.279	0.857	A'	0.9597
3049	3.28	6.79	A'	0.9597
3045	3.284	17.6	A'	0.9597
3044	3.285	4.19	A'	0.9597
1633	6.122	1.84	A'	0.9691
1630	6.136	0.932	A'	0.9691
1618	6.18	0.235	A'	0.9691
1612	6.203	0.0914	A'	0.9691
1611	6.208	0.913	A'	0.9691
1602	6.242	1.1	A'	0.9691
1590	6.291	0.928	A'	0.9691
1579	6.334	0.332	A'	0.9691
1568	6.379	0.473	A'	0.9691
1564	6.394	1.19	A'	0.9691
1551	6.448	1.03	A'	0.9691
1509	6.626	44.5	A'	0.9691
1499	6.672	0.334	A'	0.9691
1495	6.691	21.9	A'	0.9691
1479	6.76	1.06	A'	0.9691
1454	6.877	7.1	A'	0.9691
1450	6.895	8.01	A'	0.9691
1449	6.901	14.2	A'	0.9691
1437	6.961	9.66	A'	0.9691
1425	7.018	2.38	A'	0.9691
1422	7.031	3.16	A'	0.9691
1401	7.138	3.92	A'	0.9691
1389	7.199	1.66	A'	0.9691
1384	7.227	4.04	A'	0.9691
1363	7.334	5.73	A'	0.9691
1351	7.402	4.35	A'	0.9691
1329	7.526	0.875	A'	0.9691
1325	7.549	1.25	A'	0.9691
1323	7.559	0.108	A'	0.9691
1311	7.63	1.94	A'	0.9691
1304	7.67	0.442	A'	0.9691
1291	7.746	0.38	A'	0.9691
1278	7.823	3.85	A'	0.9691
1274	7.85	1.95	A'	0.9691
1258	7.95	0.272	A'	0.9691
1250	8	6.36	A'	0.9691
1242	8.05	0.224	A'	0.9691
1238	8.076	1.74	A'	0.9691
1232	8.12	3.89	A'	0.9691
1219	8.202	0.797	A'	0.9691
1207	8.285	2.8	A'	0.9691
1191	8.397	0.454	A'	0.9691
1180	8.473	0.983	A'	0.9691
1175	8.513	3.58	A'	0.9691
1171	8.536	2.27	A'	0.9691
1165	8.58	0.573	A'	0.9691
1150	8.697	0.322	A'	0.9691
1138	8.791	4.1	A'	0.9691
1129	8.857	0.321	A'	0.9691
1103	9.069	0.0324	A'	0.9691
1099	9.095	0.139	A'	0.9691
1074	9.308	1.63	A'	0.9794
1065	9.393	4.22	A'	0.9794
1028	9.731	2.68	A'	0.9794
1025	9.756	2.71	A'	0.9794
999.8	10	1.47	A'	0.9794
978.3	10.22	2.33	A'	0.9794
968.5	10.33	0.0047	A"	0.9794
960.6	10.41	0.0005	A"	0.9794
958.3	10.43	0.0525	A"	0.9794
952.8	10.5	0	A"	0.9794
944.3	10.59	1.54	A'	0.9794
936.9	10.67	4.47	A"	0.9794
921.1	10.86	4.98	A"	0.9794
909.5	10.99	0.111	A"	0.9794
899.1	11.12	0.988	A'	0.9794
897	11.15	8.01	A"	0.9794
889.1	11.25	18.8	A"	0.9794
885.4	11.29	59.8	A"	0.9794
866.2	11.55	5.19	A"	0.9794
856.3	11.68	0.0104	A"	0.9794
852.5	11.73	0.0067	A"	0.9794
848.5	11.79	0.579	A"	0.9794
848	11.79	7.49	A'	0.9794
843.5	11.86	0.0779	A"	0.9794
840.9	11.89	3	A'	0.9794
823.4	12.15	1.73	A"	0.9794
794.6	12.59	0.948	A"	0.9794
790	12.66	0.261	A'	0.9794
773.1	12.94	0.373	A"	0.9794
768.8	13.01	0.23	A"	0.9794
768.6	13.01	1.8	A'	0.9794
760.8	13.14	0.002	A"	0.9794
755.9	13.23	0.383	A"	0.9794
754	13.26	69.8	A"	0.9794
752.4	13.29	0.525	A'	0.9794
744.4	13.43	37.2	A"	0.9794
728.4	13.73	0.192	A"	0.9794
727	13.76	1.66	A'	0.9794
712.9	14.03	17.2	A"	0.9794
700	14.29	5.44	A'	0.9794
681.4	14.68	0.573	A"	0.9794
657.3	15.21	1.55	A'	0.9794
649.2	15.4	0.186	A'	0.9794
640.2	15.62	2.3	A"	0.9794
629.4	15.89	0.491	A'	0.9794
622.9	16.05	7.49	A'	0.9794
619.3	16.15	2	A'	0.9794
567.9	17.61	0.499	A'	0.9794
565.6	17.68	1.96	A'	0.9794
556.1	17.98	0.413	A"	0.9794
554.6	18.03	0.105	A"	0.9794
546	18.31	1.4	A"	0.9794
542.3	18.44	2.17	A'	0.9794
535.8	18.66	0.717	A"	0.9794
489.9	20.41	4.31	A'	0.9794
475.1	21.05	10.1	A"	0.9794
461.2	21.68	0.0031	A"	0.9794
458.2	21.82	0.348	A'	0.9794
455.6	21.95	1.1	A"	0.9794
430.2	23.24	0.434	A'	0.9794
423	23.64	0.469	A"	0.9794
414.3	24.14	0.0015	A"	0.9794
403.6	24.78	0.336	A'	0.9794
403.3	24.8	0.458	A"	0.9794
376.7	26.55	0.967	A'	0.9794
361.4	27.67	0.716	A"	0.9794
348.3	28.71	3.11	A'	0.9794
316	31.65	0.21	A"	0.9794
278.4	35.92	0.134	A'	0.9794
274	36.49	0.018	A"	0.9794
263.7	37.92	0.492	A"	0.9794
259.8	38.49	0.437	A'	0.9794
232.2	43.06	0.0032	A"	0.9794
202.7	49.33	0.387	A"	0.9794
194.7	51.37	0.181	A'	0.9794
139	71.97	0.0016	A"	0.9794
136.3	73.38	0.0391	A'	0.9794
126.3	79.18	0.986	A"	0.9794
86.69	115.4	0.167	A"	0.9794
73.75	135.6	0.0928	A"	0.9794
61.6	162.3	0.0458	A'	0.9794
54.72	182.7	0.0567	A"	0.9794
43.1	232	0.154	A"	0.9794
27.46	364.1	0.062	A"	0.9794
13.81	723.9	0.0083	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