NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3117	3.209	16.8	A'	0.9597
3111	3.214	34.2	A'	0.9597
3109	3.217	16.7	A'	0.9597
3100	3.226	8.4	A'	0.9597
3092	3.234	1.37	A'	0.9597
3089	3.237	9.77	A'	0.9597
3085	3.242	11.5	A'	0.9597
3080	3.247	12.2	A'	0.9597
3079	3.248	17.5	A'	0.9597
3075	3.252	32.8	A'	0.9597
3075	3.253	45.7	A'	0.9597
3067	3.26	50.5	A'	0.9597
3061	3.267	17.3	A'	0.9597
3060	3.268	5.63	A'	0.9597
3055	3.273	17.1	A'	0.9597
3054	3.274	13.9	A'	0.9597
3051	3.278	3.65	A'	0.9597
3050	3.279	0.835	A'	0.9597
3048	3.28	5.96	A'	0.9597
3045	3.284	7.28	A'	0.9597
1629	6.138	4.72	A'	0.9691
1624	6.157	1.47	A'	0.9691
1622	6.165	0.007	A'	0.9691
1616	6.187	2.11	A'	0.9691
1614	6.196	0.284	A'	0.9691
1609	6.215	1.2	A'	0.9691
1598	6.256	0.681	A'	0.9691
1579	6.332	3.76	A'	0.9691
1566	6.384	1.18	A'	0.9691
1558	6.419	3.8	A'	0.9691
1529	6.539	2.23	A'	0.9691
1526	6.553	2.78	A'	0.9691
1511	6.619	9.63	A'	0.9691
1495	6.689	2.12	A'	0.9691
1473	6.788	18.1	A'	0.9691
1473	6.79	6.41	A'	0.9691
1448	6.907	0.156	A'	0.9691
1443	6.929	18.6	A'	0.9691
1431	6.99	3.02	A'	0.9691
1429	6.999	4.65	A'	0.9691
1422	7.031	2.56	A'	0.9691
1410	7.09	0.965	A'	0.9691
1385	7.218	1.72	A'	0.9691
1374	7.28	0.101	A'	0.9691
1368	7.312	0.0841	A'	0.9691
1356	7.375	3.99	A'	0.9691
1353	7.391	0.65	A'	0.9691
1337	7.479	0.601	A'	0.9691
1336	7.484	2.15	A'	0.9691
1318	7.589	0.0203	A'	0.9691
1294	7.728	0.618	A'	0.9691
1286	7.779	8.81	A'	0.9691
1275	7.84	3.83	A'	0.9691
1272	7.864	3.06	A'	0.9691
1257	7.957	8.17	A'	0.9691
1248	8.014	3.02	A'	0.9691
1236	8.093	1.04	A'	0.9691
1228	8.145	1.75	A'	0.9691
1225	8.163	2.34	A'	0.9691
1220	8.197	6.89	A'	0.9691
1204	8.307	0.894	A'	0.9691
1199	8.344	0.484	A'	0.9691
1189	8.411	0.624	A'	0.9691
1173	8.526	1.82	A'	0.9691
1165	8.58	6.89	A'	0.9691
1161	8.615	0.109	A'	0.9691
1156	8.649	0.177	A'	0.9691
1147	8.715	0.94	A'	0.9691
1143	8.748	1.17	A'	0.9691
1129	8.859	0.574	A'	0.9691
1102	9.074	0.57	A'	0.9691
1076	9.294	0.118	A'	0.9794
1056	9.469	2.98	A'	0.9794
1048	9.539	0.669	A'	0.9794
1042	9.598	4.3	A'	0.9794
973.9	10.27	1.08	A'	0.9794
965.6	10.36	0.086	A"	0.9794
965.4	10.36	0.0027	A"	0.9794
953.8	10.48	0.0993	A"	0.9794
945.5	10.58	1.43	A"	0.9794
940.7	10.63	2.54	A'	0.9794
940	10.64	0.0023	A"	0.9794
929.6	10.76	0.0074	A"	0.9794
924	10.82	3.87	A"	0.9794
911.8	10.97	0.724	A"	0.9794
905.6	11.04	3.28	A"	0.9794
894	11.19	1.63	A'	0.9794
886.8	11.28	21.6	A"	0.9794
871.4	11.48	1.29	A'	0.9794
863	11.59	0.019	A"	0.9794
862	11.6	3.85	A'	0.9794
860.5	11.62	6.11	A"	0.9794
846.6	11.81	19.9	A'	0.9794
841.5	11.88	28	A"	0.9794
834.9	11.98	1.71	A'	0.9794
823.3	12.15	16.6	A"	0.9794
816.2	12.25	16.6	A"	0.9794
812.5	12.31	0.0029	A"	0.9794
801.8	12.47	34.8	A"	0.9794
797	12.55	24.9	A"	0.9794
783.4	12.77	1.14	A"	0.9794
776.8	12.87	6.75	A"	0.9794
771.7	12.96	0.0579	A'	0.9794
767.7	13.03	8.57	A'	0.9794
754.3	13.26	34.8	A"	0.9794
744.2	13.44	25.5	A"	0.9794
741	13.5	2.58	A"	0.9794
726.5	13.76	1.46	A'	0.9794
713.8	14.01	1.97	A"	0.9794
708.9	14.11	0.552	A'	0.9794
693.2	14.43	2.54	A"	0.9794
681.3	14.68	6.6	A'	0.9794
660.9	15.13	0.0049	A"	0.9794
641	15.6	11.5	A'	0.9794
611.4	16.36	5.41	A'	0.9794
607	16.48	0.847	A"	0.9794
598.6	16.7	0.592	A"	0.9794
582.8	17.16	0.987	A'	0.9794
557.9	17.93	0.0567	A"	0.9794
557.3	17.94	2.38	A'	0.9794
550.7	18.16	6.42	A'	0.9794
538.7	18.56	1.77	A"	0.9794
529.3	18.89	1.81	A"	0.9794
519.9	19.24	7.71	A'	0.9794
517.7	19.32	0.0337	A"	0.9794
517	19.34	4.56	A'	0.9794
513.5	19.47	23.1	A'	0.9794
493.2	20.28	3.02	A'	0.9794
492	20.33	0.853	A"	0.9794
468.9	21.33	0.0527	A'	0.9794
447.2	22.36	0.0131	A"	0.9794
438.3	22.81	0.922	A'	0.9794
421.7	23.71	6.23	A"	0.9794
416.3	24.02	0.0396	A"	0.9794
415.6	24.06	0.484	A'	0.9794
388.4	25.75	0.384	A"	0.9794
347	28.82	2.28	A'	0.9794
339.2	29.48	0.474	A"	0.9794
320.9	31.16	0.743	A'	0.9794
296.3	33.75	1.28	A"	0.9794
275.1	36.35	2.55	A"	0.9794
239.8	41.7	0.0572	A'	0.9794
236.8	42.23	1.49	A"	0.9794
223.4	44.76	0.303	A"	0.9794
196.3	50.95	0.0982	A'	0.9794
188.2	53.13	0.4	A"	0.9794
155.9	64.15	0.0639	A"	0.9794
134.1	74.56	0.0967	A'	0.9794
128.7	77.71	0.647	A"	0.9794
103.1	97.01	0.001	A"	0.9794
81.36	122.9	0.272	A"	0.9794
62.61	159.7	0.0886	A'	0.9794
53.49	186.9	0.0175	A"	0.9794
49.66	201.4	0	A"	0.9794
26.9	371.8	0.02	A"	0.9794
18.73	534	0.044	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