NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3129	3.196	31.1	A	0.9597
3129	3.196	37.8	B	0.9597
3123	3.202	16.7	A	0.9597
3104	3.221	45	A	0.9597
3104	3.221	67.6	B	0.9597
3098	3.228	11.3	A	0.9597
3098	3.228	169	B	0.9597
3091	3.236	0.0349	A	0.9597
3090	3.236	5.99	B	0.9597
3089	3.237	2.41	B	0.9597
3085	3.241	5.83	A	0.9597
3085	3.242	33	A	0.9597
3082	3.244	4.22	B	0.9597
3082	3.245	4.6	B	0.9597
3081	3.245	2.82	A	0.9597
3077	3.25	7.46	B	0.9597
3077	3.25	0.0196	A	0.9597
3060	3.268	67.4	A	0.9597
3060	3.268	95.7	B	0.9597
3045	3.284	60.4	A	0.9597
3045	3.284	146	B	0.9597
3043	3.286	0.219	A	0.9597
3043	3.286	16.3	B	0.9597
3041	3.289	62.9	A	0.9597
3041	3.289	30.9	B	0.9597
3040	3.289	77	A	0.9597
1608	6.22	18.6	A	0.9691
1607	6.223	133	B	0.9691
1589	6.292	0.816	A	0.9691
1586	6.305	26.8	B	0.9691
1586	6.307	7.99	A	0.9691
1582	6.319	39.1	B	0.9691
1582	6.323	334	B	0.9691
1580	6.331	0.118	A	0.9691
1577	6.339	189	A	0.9691
1570	6.367	301	B	0.9691
1570	6.37	10.4	A	0.9691
1569	6.375	148	B	0.9691
1562	6.404	18.3	A	0.9691
1558	6.421	2.41e+3	B	0.9691
1533	6.522	71.4	A	0.9691
1530	6.536	155	B	0.9691
1520	6.577	150	A	0.9691
1509	6.627	72.2	B	0.9691
1502	6.657	43.8	A	0.9691
1492	6.702	0.0614	A	0.9691
1487	6.726	0.857	B	0.9691
1484	6.736	7.09	A	0.9691
1484	6.737	1.04	B	0.9691
1480	6.759	197	B	0.9691
1468	6.813	2.6	A	0.9691
1468	6.813	12.7	B	0.9691
1461	6.846	5.99	A	0.9691
1459	6.855	94.2	B	0.9691
1442	6.935	31.4	A	0.9691
1441	6.941	0.399	B	0.9691
1435	6.966	297	B	0.9691
1427	7.006	3.66	A	0.9691
1404	7.122	0.269	A	0.9691
1397	7.159	143	B	0.9691
1388	7.206	3.37	A	0.9691
1388	7.207	4.96	B	0.9691
1382	7.234	20.3	B	0.9691
1376	7.27	1.93	A	0.9691
1365	7.324	1.04	?A	0.9691
1365	7.324	121	?A	0.9691
1355	7.378	8.97	A	0.9691
1351	7.405	0.272	A	0.9691
1350	7.407	37.1	B	0.9691
1347	7.423	100	B	0.9691
1332	7.507	137	B	0.9691
1329	7.523	205	B	0.9691
1329	7.525	2.91	A	0.9691
1323	7.561	252	B	0.9691
1322	7.562	38.3	A	0.9691
1319	7.579	0.394	B	0.9691
1313	7.618	172	B	0.9691
1313	7.618	0.434	A	0.9691
1307	7.654	6.62	A	0.9691
1304	7.671	480	B	0.9691
1302	7.681	4.78	A	0.9691
1300	7.693	14.3	A	0.9691
1270	7.874	642	B	0.9691
1270	7.875	0.605	A	0.9691
1261	7.932	350	B	0.9691
1253	7.979	21.1	A	0.9691
1251	7.99	2.92e+3	B	0.9691
1246	8.028	43	A	0.9691
1244	8.04	639	B	0.9691
1237	8.082	699	B	0.9691
1228	8.144	44	A	0.9691
1220	8.197	114	A	0.9691
1205	8.296	495	B	0.9691
1204	8.303	0.0099	A	0.9691
1199	8.342	31.8	B	0.9691
1192	8.39	0.173	B	0.9691
1178	8.491	2.84	A	0.9691
1176	8.5	101	B	0.9691
1170	8.548	7.5	A	0.9691
1166	8.575	14.6	B	0.9691
1160	8.618	0.547	A	0.9691
1150	8.693	21	B	0.9691
1140	8.776	7.71	A	0.9691
1119	8.935	0.128	A	0.9691
1117	8.951	530	B	0.9691
1113	8.987	0.832	B	0.9691
1105	9.054	10.1	A	0.9691
1103	9.066	12.5	B	0.9691
1102	9.076	28.9	A	0.9691
1096	9.123	0.442	A	0.9691
1091	9.167	0.241	B	0.9691
1082	9.24	3.92	A	0.9691
1078	9.275	3.92	B	0.9794
1072	9.327	97.4	B	0.9794
1067	9.375	11.2	A	0.9794
1046	9.559	1.95	A	0.9794
1041	9.602	236	B	0.9794
1032	9.689	199	B	0.9794
1014	9.867	659	B	0.9794
1001	9.994	14.7	A	0.9794
997.7	10.02	21.1	A	0.9794
987.7	10.12	1.2	A	0.9794
935.1	10.69	0.103	B	0.9794
935	10.69	0.0406	A	0.9794
919.6	10.87	78.1	B	0.9794
917.6	10.9	0.258	A	0.9794
916.3	10.91	332	B	0.9794
913.7	10.94	0.0713	B	0.9794
910.5	10.98	155	B	0.9794
908	11.01	38.2	B	0.9794
907.7	11.02	0.0003	A	0.9794
894.7	11.18	0.0115	A	0.9794
894.5	11.18	2.6	B	0.9794
871.1	11.48	11.8	A	0.9794
861.9	11.6	4.6	B	0.9794
851.6	11.74	2.52	A	0.9794
845.3	11.83	1.1	B	0.9794
844.8	11.84	0.099	A	0.9794
841.7	11.88	25.1	B	0.9794
839.6	11.91	0.584	A	0.9794
836.4	11.96	13.9	B	0.9794
834	11.99	0.149	A	0.9794
827.4	12.09	4.5	B	0.9794
824.9	12.12	0.0338	A	0.9794
810.5	12.34	7.1	B	0.9794
809.4	12.35	0.308	A	0.9794
804.1	12.44	23.5	A	0.9794
793.5	12.6	0.378	A	0.9794
792.6	12.62	35.7	B	0.9794
782.9	12.77	25	B	0.9794
778.1	12.85	20.3	A	0.9794
774.3	12.91	5.48	B	0.9794
772.3	12.95	6.26	A	0.9794
770.9	12.97	21.3	B	0.9794
767.3	13.03	1.15	A	0.9794
765.9	13.06	38.8	B	0.9794
751.4	13.31	21.2	B	0.9794
744.3	13.44	2.53	A	0.9794
744.1	13.44	99.6	B	0.9794
732.1	13.66	27.3	B	0.9794
731.6	13.67	0.693	A	0.9794
730.8	13.68	31.1	B	0.9794
724.4	13.8	0.284	A	0.9794
722.9	13.83	9.92	B	0.9794
718.9	13.91	1.76	B	0.9794
716.1	13.96	0.18	A	0.9794
713.8	14.01	4.48	B	0.9794
708.5	14.11	0.0004	A	0.9794
697.8	14.33	5.8	B	0.9794
695.9	14.37	0.0988	A	0.9794
693	14.43	16.3	B	0.9794
685.5	14.59	1.95	A	0.9794
675.8	14.8	12.3	B	0.9794
674.1	14.84	0.0874	A	0.9794
673.3	14.85	0.617	A	0.9794
656.8	15.23	0.92	A	0.9794
652.4	15.33	11.1	A	0.9794
640.3	15.62	3.34	B	0.9794
636.1	15.72	0.269	B	0.9794
632.2	15.82	2.82	B	0.9794
626.1	15.97	4.36	B	0.9794
622.5	16.06	0.688	A	0.9794
617.4	16.2	0.628	A	0.9794
615.1	16.26	23	B	0.9794
610.4	16.38	2.12	A	0.9794
601.3	16.63	0.0445	B	0.9794
596.8	16.76	0.0786	A	0.9794
594.7	16.81	2.72	B	0.9794
573.7	17.43	0.0029	A	0.9794
573.4	17.44	1.07	B	0.9794
567.1	17.63	2.35	B	0.9794
561.1	17.82	0.159	B	0.9794
558.8	17.89	0.255	A	0.9794
547.4	18.27	0.0718	B	0.9794
543	18.42	0.0517	A	0.9794
542.9	18.42	1.58	B	0.9794
540.3	18.51	0.192	A	0.9794
530.3	18.86	0.21	A	0.9794
524.8	19.05	0.411	A	0.9794
516.3	19.37	0.297	B	0.9794
509.2	19.64	0.84	B	0.9794
490.8	20.38	0.316	A	0.9794
486.1	20.57	0.162	A	0.9794
485.9	20.58	13.3	B	0.9794
481.3	20.78	1.03	B	0.9794
475.3	21.04	3.78	B	0.9794
466.6	21.43	0.591	A	0.9794
458.2	21.82	6.09	A	0.9794
455	21.98	1.33	B	0.9794
442	22.62	0.0355	A	0.9794
439.9	22.73	1.82	B	0.9794
409.3	24.43	0.0913	A	0.9794
402.2	24.86	16.9	B	0.9794
401.3	24.92	22.9	B	0.9794
394.7	25.33	0.152	A	0.9794
357.1	28.01	0.276	A	0.9794
354.5	28.21	3.69	B	0.9794
352.6	28.36	0.173	A	0.9794
336.8	29.69	11.9	B	0.9794
334	29.94	21.1	B	0.9794
328.1	30.48	0.0585	A	0.9794
324.2	30.84	41	B	0.9794
317.7	31.48	7.3	B	0.9794
299.7	33.37	0.0256	A	0.9794
296.6	33.72	0.0337	A	0.9794
294.2	33.99	4.18	B	0.9794
286.4	34.92	0.0003	A	0.9794
282.2	35.44	6.66	B	0.9794
247.4	40.42	11.7	B	0.9794
247.1	40.47	0.238	A	0.9794
243.4	41.08	36	B	0.9794
213.2	46.91	0.0198	A	0.9794
186.8	53.54	1.22	B	0.9794
174	57.49	0.382	B	0.9794
167.3	59.76	0.149	A	0.9794
157.4	63.53	0.0046	A	0.9794
151.4	66.05	0.57	B	0.9794
139.1	71.92	0.0677	A	0.9794
134.9	74.15	0.435	B	0.9794
119.3	83.84	0.0053	A	0.9794
110.4	90.6	0.019	A	0.9794
109.9	90.96	0.326	B	0.9794
88.49	113	0.633	B	0.9794
81.77	122.3	0.0436	A	0.9794
77.24	129.5	0.0103	A	0.9794
63.94	156.4	0.363	B	0.9794
52.45	190.7	0.296	B	0.9794
51.96	192.5	0.0071	A	0.9794
15.37	650.7	0.0013	A	0.9794
11.03	906.2	0.0101	B	0.9794
8.037	1244	0.0016	A	0.9794
7.696	1299	0.049	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