NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3152	3.173	5.57	A	0.9597
3150	3.175	11.7	A	0.9597
3149	3.176	21.9	A	0.9597
3129	3.196	4.86	A	0.9597
3124	3.201	80	A	0.9597
3123	3.202	22.1	A	0.9597
3121	3.204	86.8	A	0.9597
3112	3.214	4.77	A	0.9597
3105	3.221	22.8	A	0.9597
3104	3.222	3.55	A	0.9597
3102	3.224	22.1	A	0.9597
3101	3.224	8.74	A	0.9597
3101	3.225	8.51	A	0.9597
3100	3.226	9.43	A	0.9597
3097	3.228	8.03	A	0.9597
3093	3.233	8.5	A	0.9597
3087	3.24	5.86	A	0.9597
3087	3.24	48.6	A	0.9597
3085	3.241	10.2	A	0.9597
3083	3.243	8.84	A	0.9597
3083	3.244	15.3	A	0.9597
3080	3.247	6.28	A	0.9597
3074	3.253	0.203	A	0.9597
3074	3.253	0.615	A	0.9597
3074	3.253	1.45	A	0.9597
3070	3.257	0.299	A	0.9597
1613	6.2	21.9	A	0.9691
1610	6.211	16.9	A	0.9691
1608	6.218	68.6	A	0.9691
1600	6.25	4.53	A	0.9691
1595	6.27	17.6	A	0.9691
1590	6.291	412	A	0.9691
1575	6.35	221	A	0.9691
1572	6.362	85.9	A	0.9691
1571	6.366	1.03e+3	A	0.9691
1567	6.381	598	A	0.9691
1562	6.403	1.55e+3	A	0.9691
1552	6.444	33.2	A	0.9691
1548	6.459	224	A	0.9691
1534	6.52	164	A	0.9691
1512	6.615	57.6	A	0.9691
1503	6.654	95.3	A	0.9691
1497	6.679	69.5	A	0.9691
1490	6.712	82.6	A	0.9691
1489	6.715	1.23	A	0.9691
1477	6.771	102	A	0.9691
1473	6.789	4.87	A	0.9691
1457	6.864	74.3	A	0.9691
1455	6.875	88.2	A	0.9691
1449	6.902	96.2	A	0.9691
1442	6.936	15.1	A	0.9691
1439	6.95	16.7	A	0.9691
1436	6.965	295	A	0.9691
1434	6.976	227	A	0.9691
1424	7.021	6.48	A	0.9691
1410	7.092	12.1	A	0.9691
1404	7.124	83.3	A	0.9691
1374	7.28	140	A	0.9691
1356	7.375	41.3	A	0.9691
1350	7.409	17.7	A	0.9691
1344	7.439	7.04	A	0.9691
1340	7.46	0.373	A	0.9691
1338	7.476	358	A	0.9691
1330	7.52	161	A	0.9691
1325	7.548	240	A	0.9691
1321	7.572	47.4	A	0.9691
1317	7.594	133	A	0.9691
1315	7.604	21.8	A	0.9691
1306	7.659	71.5	A	0.9691
1299	7.697	139	A	0.9691
1293	7.735	487	A	0.9691
1288	7.762	103	A	0.9691
1276	7.835	158	A	0.9691
1275	7.844	50.8	A	0.9691
1260	7.936	138	A	0.9691
1255	7.968	774	A	0.9691
1246	8.024	35.7	A	0.9691
1239	8.069	173	A	0.9691
1237	8.081	478	A	0.9691
1231	8.121	1.51e+3	A	0.9691
1224	8.17	490	A	0.9691
1210	8.268	12.4	A	0.9691
1199	8.339	165	A	0.9691
1198	8.35	9.79	A	0.9691
1186	8.431	46.2	A	0.9691
1177	8.493	22.9	A	0.9691
1176	8.504	5.51	A	0.9691
1172	8.536	89.6	A	0.9691
1167	8.567	0.566	A	0.9691
1147	8.716	9.47	A	0.9691
1133	8.826	4.1	A	0.9691
1122	8.913	19.2	A	0.9691
1117	8.954	39.4	A	0.9691
1108	9.026	144	A	0.9691
1107	9.036	150	A	0.9691
1087	9.202	41.2	A	0.9691
1085	9.217	14.6	A	0.9794
1075	9.303	29.5	A	0.9794
1071	9.338	1.89	A	0.9794
1067	9.373	0.319	A	0.9794
1060	9.432	11.5	A	0.9794
1059	9.441	14.9	A	0.9794
1037	9.646	9.71	A	0.9794
1000	9.997	33.8	A	0.9794
998.5	10.01	0.751	A	0.9794
996.1	10.04	145	A	0.9794
991.7	10.08	1.09	A	0.9794
985.3	10.15	15.9	A	0.9794
978.7	10.22	0.0015	A	0.9794
977.8	10.23	0.063	A	0.9794
974.1	10.27	0.0782	A	0.9794
969.9	10.31	0.0669	A	0.9794
958.4	10.43	0.0611	A	0.9794
956.9	10.45	0.0469	A	0.9794
934.6	10.7	1.31	A	0.9794
930.3	10.75	0.0598	A	0.9794
928.7	10.77	0.43	A	0.9794
921.3	10.85	0.175	A	0.9794
903.1	11.07	115	A	0.9794
893.4	11.19	0.139	A	0.9794
888.2	11.26	0.835	A	0.9794
862.8	11.59	40.7	A	0.9794
861.4	11.61	3.64	A	0.9794
857.4	11.66	3.65	A	0.9794
854.6	11.7	0.484	A	0.9794
853.7	11.71	0.0288	A	0.9794
847.7	11.8	3.13	A	0.9794
838.5	11.93	12	A	0.9794
825	12.12	36	A	0.9794
810.2	12.34	1.39	A	0.9794
804.8	12.43	28.4	A	0.9794
801.8	12.47	36.9	A	0.9794
791.1	12.64	4.78	A	0.9794
789.9	12.66	12.5	A	0.9794
773.5	12.93	90.5	A	0.9794
768.7	13.01	5.65	A	0.9794
763.1	13.1	10.8	A	0.9794
761.7	13.13	50.9	A	0.9794
758.5	13.18	0.349	A	0.9794
755.2	13.24	101	A	0.9794
754.4	13.26	79	A	0.9794
748.8	13.36	1.28	A	0.9794
740.2	13.51	0.149	A	0.9794
737	13.57	0.482	A	0.9794
720.4	13.88	4.45	A	0.9794
714.8	13.99	13.1	A	0.9794
712.8	14.03	27.5	A	0.9794
704.1	14.2	6.15	A	0.9794
699.3	14.3	0.392	A	0.9794
693.5	14.42	159	A	0.9794
684	14.62	6.37	A	0.9794
679.2	14.72	0.737	A	0.9794
673.4	14.85	10.1	A	0.9794
664.7	15.04	17.7	A	0.9794
652.6	15.32	3.37	A	0.9794
650.3	15.38	75.2	A	0.9794
631.2	15.84	5.68	A	0.9794
619.7	16.14	6.92	A	0.9794
616.8	16.21	34.2	A	0.9794
615.8	16.24	15.6	A	0.9794
604.9	16.53	2.47	A	0.9794
604	16.56	2.03	A	0.9794
597.3	16.74	1.29	A	0.9794
578.5	17.29	0.408	A	0.9794
558.9	17.89	1	A	0.9794
552.4	18.1	1.14	A	0.9794
549.5	18.2	1.23	A	0.9794
543.4	18.4	0.243	A	0.9794
530.7	18.84	0.0736	A	0.9794
525.9	19.02	0.338	A	0.9794
500.2	19.99	1.72	A	0.9794
497.2	20.11	0.753	A	0.9794
486.9	20.54	9.47	A	0.9794
480.3	20.82	0.201	A	0.9794
469.1	21.32	0.567	A	0.9794
454.2	22.02	2.7	A	0.9794
451	22.17	3.35	A	0.9794
436.9	22.89	0.141	A	0.9794
428.2	23.35	23.2	A	0.9794
425.7	23.49	8.41	A	0.9794
421.8	23.71	0.164	A	0.9794
411.5	24.3	3.15	A	0.9794
407	24.57	0.283	A	0.9794
403.3	24.8	2.51	A	0.9794
400.5	24.97	2.69	A	0.9794
392.7	25.46	0.885	A	0.9794
380.3	26.3	0.407	A	0.9794
352.3	28.39	1.52	A	0.9794
348.5	28.7	0.382	A	0.9794
328.9	30.41	17.4	A	0.9794
317	31.54	0.313	A	0.9794
275.9	36.25	1.24	A	0.9794
269.4	37.11	4	A	0.9794
265.5	37.66	23.2	A	0.9794
262.2	38.14	6.42	A	0.9794
232.6	42.99	10.4	A	0.9794
220.9	45.28	14.4	A	0.9794
192.8	51.86	1.5	A	0.9794
174.7	57.24	0.252	A	0.9794
169.2	59.11	0.383	A	0.9794
150	66.67	9.43	A	0.9794
145.9	68.55	0.196	A	0.9794
137.7	72.63	1.66	A	0.9794
117.6	85.07	0.519	A	0.9794
106.3	94.06	0.206	A	0.9794
105.6	94.67	1.11	A	0.9794
89.04	112.3	0.12	A	0.9794
68.69	145.6	0.0703	A	0.9794
64.58	154.9	0.0654	A	0.9794
56.21	177.9	0.447	A	0.9794
47.1	212.3	0.114	A	0.9794
46.12	216.8	0.365	A	0.9794
31.52	317.3	0.13	A	0.9794
9.587	1043	0.0151	A	0.9794
6.834	1463	0.0229	A	0.9794
3.614	2767	0.0166	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