NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3123	3.202	0.212	A	0.9597
3121	3.204	25	A	0.9597
3120	3.205	11.7	B	0.9597
3106	3.219	6.21	B	0.9597
3104	3.222	0.92	A	0.9597
3102	3.223	0.373	B	0.9597
3094	3.232	26.8	A	0.9597
3094	3.233	243	B	0.9597
3093	3.233	150	A	0.9597
3088	3.238	9.45	A	0.9597
3088	3.238	3.92	B	0.9597
3087	3.24	8.52	A	0.9597
3084	3.243	0.101	B	0.9597
3081	3.245	8.95	B	0.9597
3081	3.245	12.9	A	0.9597
3074	3.253	16.7	A	0.9597
3074	3.253	4.28	B	0.9597
3074	3.254	0.816	B	0.9597
3061	3.267	1.48	A	0.9597
3061	3.267	125	B	0.9597
3059	3.269	79.2	A	0.9597
3057	3.271	83.7	A	0.9597
3057	3.271	16.5	B	0.9597
3056	3.273	76.2	B	0.9597
3043	3.286	1.93	A	0.9597
3043	3.286	26	B	0.9597
3042	3.288	14.4	A	0.9597
3041	3.288	7.48	B	0.9597
3041	3.289	5.98	A	0.9597
3040	3.29	0.805	B	0.9597
1610	6.211	25	B	0.9691
1608	6.218	26.8	A	0.9691
1605	6.229	8.4	B	0.9691
1600	6.249	158	A	0.9691
1599	6.253	1.29	B	0.9691
1598	6.259	135	A	0.9691
1580	6.329	919	A	0.9691
1576	6.345	422	B	0.9691
1570	6.37	7.01	A	0.9691
1568	6.378	162	B	0.9691
1560	6.412	95.8	B	0.9691
1558	6.416	233	A	0.9691
1549	6.457	0.0201	A	0.9691
1544	6.478	183	B	0.9691
1521	6.573	111	A	0.9691
1512	6.612	42	A	0.9691
1506	6.641	59	B	0.9691
1497	6.68	5.25	A	0.9691
1497	6.682	205	B	0.9691
1488	6.72	14.8	B	0.9691
1488	6.721	145	A	0.9691
1476	6.777	333	B	0.9691
1468	6.811	50.5	A	0.9691
1450	6.897	5.45	B	0.9691
1448	6.905	2.63	A	0.9691
1446	6.915	125	B	0.9691
1436	6.964	707	B	0.9691
1436	6.964	26	A	0.9691
1435	6.967	736	A	0.9691
1432	6.981	5.43	B	0.9691
1430	6.993	61	A	0.9691
1419	7.048	19.6	A	0.9691
1403	7.129	31.7	B	0.9691
1401	7.135	149	B	0.9691
1398	7.153	167	A	0.9691
1388	7.204	523	B	0.9691
1354	7.386	8.02	A	0.9691
1340	7.465	7.1	B	0.9691
1339	7.469	7.5	A	0.9691
1327	7.537	35.1	A	0.9691
1324	7.553	25.2	A	0.9691
1324	7.554	214	B	0.9691
1320	7.573	92.2	B	0.9691
1317	7.595	83.2	A	0.9691
1316	7.6	362	A	0.9691
1309	7.638	3.89	B	0.9691
1303	7.675	58.6	B	0.9691
1300	7.694	65	A	0.9691
1296	7.716	641	A	0.9691
1287	7.767	3.79	B	0.9691
1286	7.775	0.354	A	0.9691
1277	7.831	263	B	0.9691
1276	7.84	59.8	B	0.9691
1273	7.856	762	A	0.9691
1252	7.989	23.1	B	0.9691
1244	8.036	86	A	0.9691
1237	8.083	83.5	A	0.9691
1231	8.122	297	A	0.9691
1228	8.142	279	A	0.9691
1228	8.142	0.74	B	0.9691
1223	8.177	99	B	0.9691
1213	8.245	19.9	A	0.9691
1199	8.343	1.14e+3	B	0.9691
1180	8.472	6.36	A	0.9691
1180	8.475	173	B	0.9691
1169	8.556	0.823	A	0.9691
1167	8.572	15.8	A	0.9691
1164	8.595	411	B	0.9691
1159	8.628	12.9	A	0.9691
1159	8.631	8.87	B	0.9691
1156	8.649	19	B	0.9691
1125	8.89	3.4	A	0.9691
1124	8.897	7.37	B	0.9691
1122	8.915	0.389	B	0.9691
1101	9.079	0.0956	A	0.9691
1097	9.113	0.341	A	0.9691
1097	9.117	323	B	0.9691
1073	9.32	23.7	A	0.9794
1070	9.347	23.2	A	0.9794
1068	9.362	1.01	B	0.9794
1063	9.404	503	B	0.9794
1062	9.415	39.8	A	0.9794
1061	9.428	375	B	0.9794
1057	9.464	1.76	B	0.9794
1050	9.522	37.4	A	0.9794
1038	9.632	0.0222	A	0.9794
1006	9.936	419	B	0.9794
999.6	10	29.3	A	0.9794
996.2	10.04	25.4	B	0.9794
994.3	10.06	56.2	A	0.9794
993.8	10.06	75.4	B	0.9794
990.8	10.09	0.0876	B	0.9794
939	10.65	2.28	B	0.9794
939	10.65	0.0091	A	0.9794
931.4	10.74	0.276	B	0.9794
930.3	10.75	0.0796	B	0.9794
929.8	10.76	0.0009	A	0.9794
928.6	10.77	0.0156	A	0.9794
907.1	11.02	6.03	B	0.9794
907	11.03	0.0005	A	0.9794
898.3	11.13	216	B	0.9794
896.7	11.15	3.11	B	0.9794
892.6	11.2	5.16	A	0.9794
882.6	11.33	0.608	B	0.9794
882.3	11.33	0.114	A	0.9794
874.7	11.43	0.0007	A	0.9794
845.5	11.83	0.0625	A	0.9794
843.9	11.85	4.1	B	0.9794
842.1	11.88	1.67	A	0.9794
841.3	11.89	34.3	B	0.9794
839.4	11.91	0.0701	A	0.9794
838.3	11.93	18.1	B	0.9794
837.5	11.94	0.635	A	0.9794
830.8	12.04	0.601	A	0.9794
828.3	12.07	2.08	B	0.9794
813	12.3	152	B	0.9794
798.4	12.53	2.76	A	0.9794
787	12.71	19	A	0.9794
783.1	12.77	5.51	B	0.9794
778.6	12.84	173	B	0.9794
774.6	12.91	34.5	A	0.9794
771.5	12.96	18.4	B	0.9794
767.9	13.02	0.437	A	0.9794
758.6	13.18	0.882	A	0.9794
758	13.19	2.33	B	0.9794
750.4	13.33	0.0586	A	0.9794
747.6	13.38	104	B	0.9794
741.4	13.49	0.488	A	0.9794
739.6	13.52	70.8	B	0.9794
739	13.53	1.38	A	0.9794
738.6	13.54	100	B	0.9794
730.5	13.69	0.0022	A	0.9794
729.2	13.71	0.0539	A	0.9794
729.2	13.71	2.54e+3	B	0.9794
707.4	14.14	0.662	A	0.9794
706.7	14.15	2.4	B	0.9794
705.7	14.17	35.7	B	0.9794
702.7	14.23	15.9	A	0.9794
692.1	14.45	2.65	A	0.9794
689.8	14.5	79.2	B	0.9794
687.3	14.55	259	B	0.9794
682.1	14.66	3.92	A	0.9794
673.9	14.84	1.05e+3	B	0.9794
665.4	15.03	0.0026	A	0.9794
661.3	15.12	0.0169	A	0.9794
660	15.15	924	B	0.9794
643.2	15.55	19.3	B	0.9794
633.5	15.79	13.9	A	0.9794
629.7	15.88	4.29	A	0.9794
624.2	16.02	181	B	0.9794
619.1	16.15	5.92	B	0.9794
618.7	16.16	2.8	A	0.9794
604.5	16.54	1.04e+3	B	0.9794
597.1	16.75	3.39	B	0.9794
594.7	16.81	15.9	A	0.9794
568.8	17.58	2.91	A	0.9794
561.1	17.82	1.96e+3	B	0.9794
556.8	17.96	0.0356	A	0.9794
556.5	17.97	56.8	B	0.9794
555.9	17.99	0.0097	A	0.9794
543.3	18.41	0.0763	A	0.9794
542.5	18.43	68.5	B	0.9794
539.8	18.52	52.1	B	0.9794
510.7	19.58	7.46	A	0.9794
503.9	19.85	0.0048	B	0.9794
479.4	20.86	1.32e+3	B	0.9794
469.3	21.31	0	A	0.9794
463.5	21.58	16.1	B	0.9794
456.8	21.89	0.0355	A	0.9794
444.9	22.48	1.02	A	0.9794
436.7	22.9	122	B	0.9794
431.2	23.19	0.024	A	0.9794
430.7	23.22	185	B	0.9794
428.7	23.33	57.6	B	0.9794
413.6	24.18	83.5	B	0.9794
411.6	24.29	0.0737	A	0.9794
403.8	24.76	7.79	B	0.9794
402.8	24.83	21	A	0.9794
400.1	25	6.6	A	0.9794
387.1	25.84	0.994	B	0.9794
383.1	26.1	0.0065	A	0.9794
378.1	26.45	648	B	0.9794
368.7	27.12	37.5	B	0.9794
363.8	27.49	0.151	A	0.9794
304.7	32.82	403	B	0.9794
291.5	34.31	1.05e+3	B	0.9794
285.4	35.04	0.0133	A	0.9794
280.8	35.61	0.002	A	0.9794
274	36.5	63.1	B	0.9794
271.9	36.77	0.618	A	0.9794
263.1	38.01	2.25	A	0.9794
249.4	40.09	567	B	0.9794
207.9	48.09	0.414	A	0.9794
199.6	50.09	61.5	B	0.9794
175	57.14	1.03	A	0.9794
165.5	60.44	0.254	A	0.9794
164.4	60.82	50.5	B	0.9794
156.7	63.8	0.0221	A	0.9794
145.9	68.52	9.18	B	0.9794
143.7	69.6	0.817	B	0.9794
129.9	76.97	0.0133	A	0.9794
129.9	77.01	2.07	B	0.9794
88.67	112.8	0.0199	A	0.9794
88.33	113.2	4.99	B	0.9794
73.56	135.9	0.0291	A	0.9794
67.94	147.2	2.21	B	0.9794
61.61	162.3	0.0015	A	0.9794
59.81	167.2	1.47	B	0.9794
52.53	190.4	0.278	A	0.9794
48.99	204.1	13.5	B	0.9794
43.86	228	0.19	A	0.9794
40.42	247.4	0.0064	B	0.9794
24.83	402.7	0.753	B	0.9794
9.794	1021	0.002	A	0.9794
8.437	1185	0.0057	A	0.9794
3.465	2886	2.99	B	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