NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3134	3.19	17.3	A	0.9597
3114	3.211	6.12	B	0.9597
3103	3.223	96	A	0.9597
3100	3.226	127	B	0.9597
3099	3.227	2.1	A	0.9597
3096	3.23	40.1	B	0.9597
3096	3.23	60.1	A	0.9597
3095	3.231	46.9	B	0.9597
3089	3.237	1.8	A	0.9597
3087	3.24	16.1	B	0.9597
3082	3.245	0.305	A	0.9597
3079	3.247	1.23	B	0.9597
3079	3.248	0.669	A	0.9597
3075	3.252	0.554	B	0.9597
3075	3.252	0.0158	A	0.9597
3066	3.261	0.891	B	0.9597
3060	3.268	114	A	0.9597
3060	3.268	18.7	B	0.9597
3046	3.284	107	B	0.9597
3046	3.284	7.99	A	0.9597
3043	3.286	2.38	A	0.9597
3043	3.286	1.14	B	0.9597
3036	3.294	108	A	0.9597
3036	3.294	106	B	0.9597
1611	6.209	1.9	A	0.9691
1609	6.215	54	B	0.9691
1605	6.231	29.9	A	0.9691
1592	6.283	0.615	A	0.9691
1590	6.288	13.6	B	0.9691
1584	6.312	32.3	A	0.9691
1584	6.315	469	B	0.9691
1575	6.35	627	B	0.9691
1574	6.352	8.06	A	0.9691
1571	6.366	66.7	B	0.9691
1567	6.384	53	A	0.9691
1562	6.402	2.71	B	0.9691
1531	6.532	67.2	B	0.9691
1527	6.549	45.4	A	0.9691
1521	6.574	270	B	0.9691
1512	6.615	123	A	0.9691
1505	6.646	66.4	A	0.9691
1498	6.675	478	B	0.9691
1496	6.684	2.4	A	0.9691
1489	6.718	254	B	0.9691
1478	6.766	6.25	A	0.9691
1477	6.771	63.8	B	0.9691
1469	6.809	432	B	0.9691
1462	6.839	0.476	A	0.9691
1456	6.87	667	B	0.9691
1454	6.879	75.8	A	0.9691
1441	6.94	0.234	A	0.9691
1440	6.944	1.36	B	0.9691
1422	7.033	0.0343	A	0.9691
1418	7.054	10.2	B	0.9691
1401	7.136	0.745	B	0.9691
1396	7.166	19.3	A	0.9691
1382	7.234	72.4	B	0.9691
1377	7.26	42.3	A	0.9691
1365	7.327	54.3	B	0.9691
1362	7.34	11.8	A	0.9691
1356	7.375	133	A	0.9691
1354	7.386	16.7	B	0.9691
1341	7.46	24.6	B	0.9691
1339	7.469	52	A	0.9691
1332	7.508	5.55	B	0.9691
1328	7.532	116	A	0.9691
1325	7.545	4.46	B	0.9691
1320	7.574	18.1	A	0.9691
1316	7.6	3.63	A	0.9691
1311	7.627	43.7	A	0.9691
1308	7.643	360	B	0.9691
1302	7.678	70.7	B	0.9691
1302	7.681	203	B	0.9691
1295	7.724	342	A	0.9691
1279	7.817	31.1	A	0.9691
1267	7.893	29.1	A	0.9691
1260	7.939	64.8	B	0.9691
1257	7.953	314	B	0.9691
1256	7.964	54.8	A	0.9691
1252	7.986	844	B	0.9691
1247	8.019	47.9	A	0.9691
1236	8.089	252	A	0.9691
1227	8.153	893	B	0.9691
1223	8.174	39.2	A	0.9691
1207	8.288	26.9	B	0.9691
1206	8.295	34.3	A	0.9691
1201	8.329	357	B	0.9691
1195	8.368	18.8	A	0.9691
1183	8.456	11.5	B	0.9691
1170	8.55	0.314	A	0.9691
1167	8.572	0.242	B	0.9691
1158	8.638	0.675	A	0.9691
1155	8.657	1.83	B	0.9691
1138	8.789	9.53	A	0.9691
1133	8.828	4.83	A	0.9691
1114	8.975	71.9	B	0.9691
1112	8.991	147	B	0.9691
1110	9.009	6.56	A	0.9691
1102	9.072	31.3	B	0.9691
1101	9.086	0.903	A	0.9691
1084	9.225	37.7	A	0.9691
1080	9.261	3.45	B	0.9691
1077	9.287	0.36	B	0.9691
1068	9.361	24.1	A	0.9794
1065	9.386	5.17	B	0.9794
1063	9.408	0.285	A	0.9794
1039	9.626	0.721	A	0.9794
1028	9.726	6.08	B	0.9794
997.9	10.02	9.17	A	0.9794
995.4	10.05	35.2	B	0.9794
988.4	10.12	5.43	B	0.9794
937.4	10.67	0.0444	B	0.9794
937.1	10.67	0	A	0.9794
928.4	10.77	3.01	A	0.9794
914.3	10.94	0.0088	A	0.9794
911.7	10.97	1.08	B	0.9794
905.8	11.04	0.0451	A	0.9794
905.1	11.05	2.42	B	0.9794
895.3	11.17	0.2	A	0.9794
895	11.17	1.64	B	0.9794
889.9	11.24	63.4	B	0.9794
883.7	11.32	32.8	A	0.9794
869.6	11.5	0.0315	A	0.9794
856	11.68	103	B	0.9794
850.7	11.76	5.01	B	0.9794
849.5	11.77	0.121	A	0.9794
841	11.89	11.7	A	0.9794
837.3	11.94	1.66	B	0.9794
835.4	11.97	0.0291	A	0.9794
823.1	12.15	30.5	B	0.9794
817.9	12.23	23.9	A	0.9794
809.4	12.35	13.6	B	0.9794
799.3	12.51	0.0003	A	0.9794
795.8	12.57	5.17	B	0.9794
784.4	12.75	21	B	0.9794
783.1	12.77	2.49	A	0.9794
770.8	12.97	0.151	A	0.9794
768.5	13.01	9.7	B	0.9794
765.7	13.06	3.09	A	0.9794
758.2	13.19	70.5	B	0.9794
755.2	13.24	3.33	B	0.9794
753.9	13.26	1.37	A	0.9794
748	13.37	71.3	B	0.9794
746.6	13.39	1.72	A	0.9794
744.9	13.42	34.4	B	0.9794
729.1	13.72	38.6	B	0.9794
729	13.72	0.18	A	0.9794
726.3	13.77	2.03	B	0.9794
724.1	13.81	0.0158	A	0.9794
718.8	13.91	0.0012	A	0.9794
718.4	13.92	6.01	B	0.9794
717.1	13.94	6.44	B	0.9794
713.4	14.02	0.0003	A	0.9794
712.2	14.04	7.84	B	0.9794
688.8	14.52	7.46	B	0.9794
687.6	14.54	0.171	A	0.9794
685.1	14.6	0.635	A	0.9794
679.1	14.73	0.131	A	0.9794
658.1	15.2	0.159	A	0.9794
651.7	15.34	1.17	A	0.9794
650.5	15.37	4.03	B	0.9794
634.6	15.76	0.258	B	0.9794
632.6	15.81	0.843	A	0.9794
627.5	15.94	2.53	B	0.9794
626.1	15.97	5.98	A	0.9794
614.2	16.28	13.7	B	0.9794
613.5	16.3	5.47	A	0.9794
611	16.37	0.079	B	0.9794
592.1	16.89	0.0115	A	0.9794
586	17.06	0.681	B	0.9794
583.4	17.14	0.291	B	0.9794
577.7	17.31	0.0487	A	0.9794
576.4	17.35	0.432	B	0.9794
565.1	17.69	5.96	A	0.9794
550.6	18.16	3.64	B	0.9794
547	18.28	0.0924	A	0.9794
538.4	18.57	1.26	B	0.9794
535.8	18.66	0.363	B	0.9794
533.2	18.75	0.307	A	0.9794
532.7	18.77	0.0842	A	0.9794
521.6	19.17	0.23	B	0.9794
504.3	19.83	1.88	A	0.9794
493.8	20.25	0.15	A	0.9794
489.1	20.45	0.0006	A	0.9794
483.6	20.68	0.926	B	0.9794
475.6	21.03	3.74	B	0.9794
469.9	21.28	0.868	B	0.9794
467.8	21.38	0.0006	A	0.9794
465.6	21.48	35.9	B	0.9794
440	22.73	15.3	B	0.9794
437.7	22.85	0.255	A	0.9794
436.4	22.91	4.41	B	0.9794
424.1	23.58	1.45	A	0.9794
403.5	24.78	0.027	A	0.9794
370.3	27.01	5.44	A	0.9794
362.4	27.59	9.63	B	0.9794
358.2	27.92	1.65	B	0.9794
340.4	29.38	0.378	A	0.9794
333.4	30	2.49	B	0.9794
329.8	30.32	16.6	B	0.9794
326.5	30.63	0.0077	A	0.9794
314.3	31.82	2.16	A	0.9794
302.3	33.07	0.121	A	0.9794
302.3	33.08	50.6	B	0.9794
298.4	33.52	2.28	B	0.9794
266.6	37.51	0.0019	A	0.9794
263.7	37.92	6.65	B	0.9794
262.7	38.06	8.82	B	0.9794
243.7	41.03	0.594	A	0.9794
219.8	45.5	0.0023	A	0.9794
208.7	47.91	0.212	A	0.9794
191	52.35	0.196	B	0.9794
166.1	60.21	6.86	B	0.9794
166	60.23	0.0602	A	0.9794
147.4	67.85	2.82	B	0.9794
124.1	80.59	0.0013	A	0.9794
119.4	83.73	0.0108	B	0.9794
113.1	88.41	0.0099	A	0.9794
109.6	91.23	0.483	B	0.9794
97.86	102.2	0.0274	A	0.9794
81.98	122	0.192	A	0.9794
72.15	138.6	0.273	B	0.9794
60.77	164.6	0.0289	A	0.9794
41.99	238.2	0.227	B	0.9794
31.31	319.4	0.0011	B	0.9794
17.68	565.7	0.0069	A	0.9794
13.15	760.3	0.0059	B	0.9794
8.976	1114	0.0013	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