NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3130	3.195	10.4	A	0.9597
3123	3.202	41.9	A	0.9597
3121	3.204	18.3	A	0.9597
3109	3.217	3.35	A	0.9597
3102	3.223	52	A	0.9597
3097	3.229	117	A	0.9597
3096	3.23	144	A	0.9597
3095	3.231	57.9	A	0.9597
3091	3.236	9.37	A	0.9597
3089	3.237	3.38	A	0.9597
3087	3.239	8.99	A	0.9597
3085	3.242	2.24	A	0.9597
3081	3.245	37.6	A	0.9597
3080	3.246	0.916	A	0.9597
3080	3.247	8.8	A	0.9597
3076	3.251	9.01	A	0.9597
3075	3.252	21.2	A	0.9597
3064	3.264	7.87	A	0.9597
3062	3.266	66.4	A	0.9597
3059	3.269	57.4	A	0.9597
3058	3.27	58.2	A	0.9597
3056	3.273	84.2	A	0.9597
3045	3.284	11	A	0.9597
3045	3.284	56.1	A	0.9597
3043	3.286	3.68	A	0.9597
3041	3.288	10.3	A	0.9597
3041	3.288	123	A	0.9597
3038	3.291	28	A	0.9597
1611	6.206	11.1	A	0.9691
1608	6.217	3.46	A	0.9691
1606	6.228	3.92	A	0.9691
1601	6.245	29.2	A	0.9691
1599	6.255	43.1	A	0.9691
1593	6.279	11.4	A	0.9691
1584	6.312	191	A	0.9691
1574	6.353	276	A	0.9691
1574	6.354	75	A	0.9691
1570	6.371	46.1	A	0.9691
1568	6.377	3.86e+3	A	0.9691
1565	6.391	45.1	A	0.9691
1552	6.444	2.04e+3	A	0.9691
1548	6.461	493	A	0.9691
1533	6.521	1.47	A	0.9691
1524	6.561	8.05	A	0.9691
1509	6.628	74.1	A	0.9691
1503	6.652	33	A	0.9691
1496	6.685	53.3	A	0.9691
1488	6.723	103	A	0.9691
1484	6.738	43.5	A	0.9691
1483	6.742	215	A	0.9691
1476	6.773	165	A	0.9691
1472	6.793	72.2	A	0.9691
1454	6.877	10.6	A	0.9691
1451	6.892	92.9	A	0.9691
1447	6.912	331	A	0.9691
1444	6.927	226	A	0.9691
1436	6.963	384	A	0.9691
1433	6.979	322	A	0.9691
1424	7.023	282	A	0.9691
1413	7.077	164	A	0.9691
1401	7.139	11.2	A	0.9691
1386	7.217	35.8	A	0.9691
1383	7.231	344	A	0.9691
1366	7.318	80.4	A	0.9691
1352	7.394	29.4	A	0.9691
1346	7.43	39.1	A	0.9691
1344	7.442	73.3	A	0.9691
1339	7.468	11.2	A	0.9691
1335	7.491	770	A	0.9691
1327	7.536	36.1	A	0.9691
1325	7.545	642	A	0.9691
1319	7.581	16.6	A	0.9691
1317	7.593	242	A	0.9691
1310	7.633	4.3	A	0.9691
1308	7.643	102	A	0.9691
1301	7.684	781	A	0.9691
1299	7.699	105	A	0.9691
1288	7.761	46.7	A	0.9691
1286	7.774	100	A	0.9691
1281	7.806	188	A	0.9691
1275	7.842	614	A	0.9691
1267	7.893	216	A	0.9691
1259	7.946	1.11e+3	A	0.9691
1254	7.973	11.8	A	0.9691
1242	8.052	693	A	0.9691
1235	8.098	213	A	0.9691
1233	8.11	63.9	A	0.9691
1231	8.123	28.6	A	0.9691
1223	8.174	2.92e+3	A	0.9691
1221	8.187	556	A	0.9691
1207	8.287	59	A	0.9691
1201	8.326	10.8	A	0.9691
1192	8.388	55.5	A	0.9691
1181	8.47	85.8	A	0.9691
1169	8.554	75.2	A	0.9691
1166	8.576	14.1	A	0.9691
1162	8.608	8.08	A	0.9691
1159	8.631	39.5	A	0.9691
1151	8.686	0.215	A	0.9691
1140	8.775	0.783	A	0.9691
1124	8.894	0.164	A	0.9691
1115	8.968	108	A	0.9691
1111	9.005	28.1	A	0.9691
1103	9.063	108	A	0.9691
1100	9.094	31.2	A	0.9691
1098	9.109	2.93	A	0.9691
1077	9.287	35.4	A	0.9794
1069	9.354	42	A	0.9794
1068	9.363	40.1	A	0.9794
1065	9.388	0.629	A	0.9794
1059	9.44	3.66	A	0.9794
1058	9.454	77.2	A	0.9794
1055	9.478	148	A	0.9794
1029	9.717	69.6	A	0.9794
999.1	10.01	6.18	A	0.9794
996.5	10.04	46.6	A	0.9794
993.5	10.07	151	A	0.9794
990.9	10.09	20.6	A	0.9794
988.2	10.12	20.1	A	0.9794
939.8	10.64	0.0254	A	0.9794
936.5	10.68	0.0289	A	0.9794
928.5	10.77	0.0221	A	0.9794
928.3	10.77	0.0195	A	0.9794
918.1	10.89	0.563	A	0.9794
915.6	10.92	37.7	A	0.9794
908.3	11.01	0.741	A	0.9794
905.6	11.04	2.53	A	0.9794
901.2	11.1	1.32	A	0.9794
890.5	11.23	0.742	A	0.9794
880.8	11.35	0.0627	A	0.9794
875.9	11.42	0.893	A	0.9794
865.1	11.56	46.1	A	0.9794
850.3	11.76	2.39	A	0.9794
846.3	11.82	21	A	0.9794
843.7	11.85	0.755	A	0.9794
842.4	11.87	0.338	A	0.9794
833	12.01	7.62	A	0.9794
832.4	12.01	6.57	A	0.9794
829	12.06	1.51	A	0.9794
825.5	12.11	0.555	A	0.9794
819.4	12.2	2.67	A	0.9794
816.6	12.25	2.72	A	0.9794
796.1	12.56	11.4	A	0.9794
792.6	12.62	21.1	A	0.9794
788.2	12.69	16.2	A	0.9794
778.6	12.84	29.6	A	0.9794
775.3	12.9	17.4	A	0.9794
767.4	13.03	32	A	0.9794
764.4	13.08	1.35	A	0.9794
756.2	13.22	3.07	A	0.9794
750.3	13.33	37.5	A	0.9794
749.5	13.34	27.6	A	0.9794
747.9	13.37	6.85	A	0.9794
747.4	13.38	1.35	A	0.9794
740.4	13.51	54.6	A	0.9794
735.9	13.59	49.2	A	0.9794
731.4	13.67	4.71	A	0.9794
726.6	13.76	5.29	A	0.9794
722.7	13.84	2.34	A	0.9794
721.2	13.87	4.34	A	0.9794
721.1	13.87	26.8	A	0.9794
703.4	14.22	6.48	A	0.9794
702.5	14.23	4.22	A	0.9794
696.3	14.36	2.98	A	0.9794
693.3	14.42	6.98	A	0.9794
687.5	14.55	0.362	A	0.9794
682.9	14.64	0.823	A	0.9794
677	14.77	6.73	A	0.9794
666.5	15	0.928	A	0.9794
658	15.2	17.4	A	0.9794
654.3	15.28	0.219	A	0.9794
643.9	15.53	2.07	A	0.9794
639.1	15.65	1.78	A	0.9794
627.5	15.94	22.1	A	0.9794
625.3	15.99	2.18	A	0.9794
619.2	16.15	5.61	A	0.9794
619	16.15	12.2	A	0.9794
608.5	16.43	0.274	A	0.9794
600.5	16.65	4.02	A	0.9794
597.5	16.74	1.57	A	0.9794
579.3	17.26	0.499	A	0.9794
577.7	17.31	0.423	A	0.9794
563.7	17.74	27.4	A	0.9794
557.7	17.93	3.52	A	0.9794
555.7	18	0.0729	A	0.9794
551.5	18.13	0.27	A	0.9794
531	18.83	1.03	A	0.9794
527.2	18.97	0.258	A	0.9794
514	19.46	1.1	A	0.9794
508.5	19.67	7.76	A	0.9794
490.5	20.39	0.414	A	0.9794
486.7	20.55	0.652	A	0.9794
470	21.28	1.25	A	0.9794
468.4	21.35	0.769	A	0.9794
465.4	21.49	14.2	A	0.9794
457.5	21.86	82.3	A	0.9794
447	22.37	1.41	A	0.9794
443.1	22.57	2.36	A	0.9794
442.3	22.61	2.06	A	0.9794
430.8	23.21	3.17	A	0.9794
429.4	23.29	2.45	A	0.9794
412.4	24.25	3.55	A	0.9794
409.5	24.42	3.25	A	0.9794
405.2	24.68	0.855	A	0.9794
401.6	24.9	6.83	A	0.9794
390.4	25.62	50.6	A	0.9794
382.7	26.13	0.647	A	0.9794
350.3	28.54	0.235	A	0.9794
335.5	29.81	0.118	A	0.9794
315.8	31.67	5.64	A	0.9794
314.7	31.77	1.06	A	0.9794
308	32.47	0.34	A	0.9794
300.7	33.26	0.885	A	0.9794
292.3	34.21	0.0121	A	0.9794
274.3	36.46	0.0305	A	0.9794
270.3	37	6.34	A	0.9794
255.7	39.11	1.79	A	0.9794
238.2	41.98	0.764	A	0.9794
216.5	46.18	1.94	A	0.9794
207.4	48.22	0.0798	A	0.9794
184.2	54.28	0.0129	A	0.9794
175.5	56.97	2.38	A	0.9794
151.8	65.88	0.284	A	0.9794
140.7	71.09	0.466	A	0.9794
139.9	71.48	1.6	A	0.9794
122.9	81.38	0.528	A	0.9794
111.5	89.69	0.392	A	0.9794
103.4	96.7	0.223	A	0.9794
99.62	100.4	0.109	A	0.9794
91.38	109.4	0.0286	A	0.9794
69.64	143.6	0.0692	A	0.9794
67.35	148.5	0.0623	A	0.9794
58.89	169.8	0.289	A	0.9794
50.19	199.3	0.179	A	0.9794
42.32	236.3	0.0337	A	0.9794
33.58	297.8	0.0297	A	0.9794
20.27	493.4	0.0279	A	0.9794
15.69	637.5	0.0212	A	0.9794
7.63	1311	0.0117	A	0.9794
4.317	2316	0.0157	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