NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3079	3.248	18.3	A'	0.9597
3079	3.248	108	A'	0.9597
3078	3.249	3.55	A'	0.9597
3077	3.25	29.3	A'	0.9597
3067	3.261	0.873	A'	0.9597
3067	3.261	79.5	A'	0.9597
3067	3.261	20.7	A'	0.9597
3066	3.261	23.3	A'	0.9597
3063	3.265	0.139	A'	0.9597
3062	3.266	9.97	A'	0.9597
3054	3.275	3.92	A'	0.9597
3053	3.275	3.31	A'	0.9597
3050	3.279	17.6	A'	0.9597
3049	3.28	0.186	A'	0.9597
3049	3.28	7.09	A'	0.9597
3049	3.28	0.766	A'	0.9597
3047	3.281	5.65	A'	0.9597
3045	3.284	10.3	A'	0.9597
3045	3.284	9.28	A'	0.9597
3044	3.285	1.05	A'	0.9597
1636	6.113	5.64	A'	0.9691
1633	6.125	1.06	A'	0.9691
1625	6.156	1.13	A'	0.9691
1621	6.171	0.62	A'	0.9691
1620	6.172	0.0387	A'	0.9691
1605	6.23	0.99	A'	0.9691
1592	6.28	0.0147	A'	0.9691
1578	6.337	0.326	A'	0.9691
1562	6.401	0.67	A'	0.9691
1553	6.441	0.397	A'	0.9691
1533	6.523	4.45	A'	0.9691
1521	6.573	11.1	A'	0.9691
1506	6.641	24.4	A'	0.9691
1483	6.742	3.75	A'	0.9691
1468	6.811	0.447	A'	0.9691
1459	6.852	0.634	A'	0.9691
1451	6.893	17.2	A'	0.9691
1438	6.952	4.41	A'	0.9691
1427	7.007	5.48	A'	0.9691
1424	7.021	4.99	A'	0.9691
1411	7.087	0.347	A'	0.9691
1398	7.153	5.56	A'	0.9691
1392	7.181	0.163	A'	0.9691
1389	7.2	0.0002	A'	0.9691
1373	7.281	0.837	A'	0.9691
1356	7.372	3.48	A'	0.9691
1352	7.395	0.194	A'	0.9691
1341	7.457	9.79	A'	0.9691
1333	7.503	11.9	A'	0.9691
1320	7.578	4.19	A'	0.9691
1299	7.7	0.647	A'	0.9691
1291	7.748	0.433	A'	0.9691
1281	7.808	0.533	A'	0.9691
1276	7.836	9.27	A'	0.9691
1269	7.88	1.37	A'	0.9691
1262	7.923	1.86	A'	0.9691
1253	7.98	1.21	A'	0.9691
1243	8.046	1.12	A'	0.9691
1216	8.223	5.65	A'	0.9691
1212	8.252	4.85	A'	0.9691
1198	8.346	1.15	A'	0.9691
1192	8.388	2.6	A'	0.9691
1190	8.404	0.545	A'	0.9691
1183	8.451	0.365	A'	0.9691
1172	8.529	0.676	A'	0.9691
1163	8.596	0.458	A'	0.9691
1150	8.692	0.291	A'	0.9691
1141	8.767	1.99	A'	0.9691
1139	8.781	4.18	A'	0.9691
1126	8.882	1.95	A'	0.9691
1120	8.93	0.653	A'	0.9691
1095	9.134	0.334	A'	0.9691
1023	9.773	2.77	A'	0.9794
1014	9.861	2.83	A'	0.9794
1008	9.919	1.83	A'	0.9794
969.4	10.32	0.0002	A"	0.9794
968.7	10.32	0.0046	A"	0.9794
958.2	10.44	0.0132	A"	0.9794
956.4	10.46	0.0541	A"	0.9794
940.7	10.63	4.08	A"	0.9794
937.6	10.67	3.97	A"	0.9794
936.4	10.68	0.441	A'	0.9794
909.4	11	1.41	A'	0.9794
903.1	11.07	0.737	A"	0.9794
895.5	11.17	16.3	A"	0.9794
894.7	11.18	0.654	A'	0.9794
892.9	11.2	90.5	A"	0.9794
880.7	11.35	17.4	A"	0.9794
877	11.4	20.9	A"	0.9794
867.6	11.53	0.0107	A"	0.9794
858.5	11.65	1.76	A"	0.9794
849.4	11.77	4.45	A'	0.9794
844	11.85	12	A'	0.9794
843.2	11.86	0.566	A"	0.9794
838.9	11.92	0.645	A"	0.9794
834.9	11.98	0.797	A"	0.9794
831.4	12.03	7.44	A'	0.9794
800.3	12.5	0.462	A"	0.9794
792.4	12.62	7.47	A"	0.9794
789.8	12.66	0.222	A'	0.9794
773.1	12.93	1.08	A"	0.9794
766.8	13.04	3.39	A"	0.9794
760.1	13.16	0.0467	A"	0.9794
759.6	13.16	0.106	A'	0.9794
755	13.24	0.0212	A"	0.9794
754.6	13.25	1.41	A'	0.9794
743.4	13.45	27.3	A"	0.9794
743	13.46	0.176	A'	0.9794
740.9	13.5	33.1	A"	0.9794
729.9	13.7	2.31	A'	0.9794
729.2	13.71	0.0185	A"	0.9794
673.6	14.85	0.0784	A"	0.9794
663	15.08	6.55	A'	0.9794
646.2	15.48	0.985	A'	0.9794
629.5	15.88	1.77	A'	0.9794
624.5	16.01	2.86	A'	0.9794
621.3	16.09	5.98	A"	0.9794
604.6	16.54	1.79	A'	0.9794
585.9	17.07	14.2	A'	0.9794
568.5	17.59	0.143	A"	0.9794
541.6	18.46	0.449	A'	0.9794
537.9	18.59	0.124	A"	0.9794
535.7	18.67	0.0317	A"	0.9794
528.5	18.92	1.2	A"	0.9794
523.4	19.11	2.15	A'	0.9794
505.5	19.78	1.95	A'	0.9794
485.2	20.61	0.747	A'	0.9794
472.9	21.14	6.03	A"	0.9794
472.4	21.17	6.28	A"	0.9794
467.7	21.38	5.18	A"	0.9794
431.6	23.17	2.09	A'	0.9794
421.9	23.7	1.69	A"	0.9794
411.6	24.3	1.16	A"	0.9794
403.5	24.78	0.125	A'	0.9794
395.1	25.31	0.82	A'	0.9794
386.4	25.88	0.0387	A"	0.9794
354.6	28.2	0	A"	0.9794
321.4	31.11	1.48	A'	0.9794
316.5	31.6	0.896	A'	0.9794
314.7	31.78	0.243	A"	0.9794
295.2	33.88	0.0027	A"	0.9794
274.2	36.48	0.351	A"	0.9794
242	41.33	1.15	A'	0.9794
233.1	42.91	0.282	A"	0.9794
203.5	49.14	0.0465	A"	0.9794
179.9	55.6	0.45	A'	0.9794
169.4	59.05	0.355	A"	0.9794
148.6	67.28	0.0952	A"	0.9794
122.4	81.72	0.375	A"	0.9794
114.8	87.09	0.0098	A'	0.9794
93.42	107	0.542	A"	0.9794
66.57	150.2	0.0974	A"	0.9794
57.06	175.3	0.066	A'	0.9794
51.6	193.8	0.0075	A"	0.9794
34.53	289.6	0.0571	A"	0.9794
15.43	648.1	0.0493	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