NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3151	3.174	18.73	A	0.9597
3150	3.175	28.05	A	0.9597
3149	3.176	21.29	A	0.9597
3129	3.196	1.809	A	0.9597
3127	3.198	48.51	A	0.9597
3125	3.2	90.48	A	0.9597
3118	3.207	88.88	A	0.9597
3118	3.207	14.89	A	0.9597
3117	3.209	1.519	A	0.9597
3110	3.215	0.9404	A	0.9597
3104	3.222	9.776	A	0.9597
3103	3.223	22.03	A	0.9597
3100	3.225	27.24	A	0.9597
3100	3.226	19.61	A	0.9597
3100	3.226	0.4018	A	0.9597
3099	3.227	8.21	A	0.9597
3096	3.23	0.6358	A	0.9597
3095	3.231	7.752	A	0.9597
3092	3.235	7.851	A	0.9597
3091	3.235	2.288	A	0.9597
3086	3.24	20.93	A	0.9597
3085	3.242	35.56	A	0.9597
3084	3.242	25.63	A	0.9597
3083	3.244	17.28	A	0.9597
3081	3.246	19.65	A	0.9597
3074	3.253	1.887	A	0.9597
3072	3.255	1.268	A	0.9597
3072	3.255	0.2948	A	0.9597
3071	3.256	0.9647	A	0.9597
3068	3.259	0.3037	A	0.9597
1615	6.193	4.544	A	0.9691
1612	6.205	44.2	A	0.9691
1611	6.208	7.32	A	0.9691
1609	6.215	3.422	A	0.9691
1604	6.235	75.64	A	0.9691
1600	6.25	240.7	A	0.9691
1589	6.292	63.21	A	0.9691
1584	6.314	1085	A	0.9691
1583	6.319	473.7	A	0.9691
1577	6.342	100.8	A	0.9691
1575	6.351	262.7	A	0.9691
1573	6.357	1101	A	0.9691
1568	6.376	1591	A	0.9691
1555	6.431	205.5	A	0.9691
1553	6.44	99.24	A	0.9691
1549	6.455	52.15	A	0.9691
1536	6.51	27.76	A	0.9691
1522	6.572	275.4	A	0.9691
1515	6.602	8.646	A	0.9691
1512	6.615	105.8	A	0.9691
1501	6.662	36.12	A	0.9691
1495	6.689	45.78	A	0.9691
1488	6.721	158.9	A	0.9691
1482	6.747	27.35	A	0.9691
1472	6.793	81.92	A	0.9691
1470	6.802	24.98	A	0.9691
1465	6.824	88.95	A	0.9691
1457	6.862	9.117	A	0.9691
1451	6.892	28.03	A	0.9691
1448	6.906	19.69	A	0.9691
1445	6.922	162.1	A	0.9691
1441	6.94	135.2	A	0.9691
1437	6.957	34.37	A	0.9691
1432	6.985	296.1	A	0.9691
1417	7.058	31.85	A	0.9691
1403	7.126	5.313	A	0.9691
1402	7.134	132.4	A	0.9691
1383	7.228	172.2	A	0.9691
1378	7.256	12.49	A	0.9691
1374	7.28	3.778	A	0.9691
1364	7.334	194.3	A	0.9691
1356	7.377	7.403	A	0.9691
1353	7.388	86.6	A	0.9691
1345	7.437	4.233	A	0.9691
1343	7.445	17.68	A	0.9691
1341	7.455	126.6	A	0.9691
1335	7.49	180.9	A	0.9691
1330	7.52	137.4	A	0.9691
1327	7.537	66.41	A	0.9691
1324	7.55	64.36	A	0.9691
1321	7.569	51.93	A	0.9691
1317	7.592	692.5	A	0.9691
1315	7.606	113.8	A	0.9691
1311	7.63	22.74	A	0.9691
1306	7.659	839.4	A	0.9691
1302	7.68	657.1	A	0.9691
1292	7.74	170.9	A	0.9691
1285	7.783	60.24	A	0.9691
1283	7.795	250.6	A	0.9691
1275	7.844	161.8	A	0.9691
1263	7.918	74.64	A	0.9691
1259	7.943	447.4	A	0.9691
1258	7.947	6.71	A	0.9691
1248	8.013	77.18	A	0.9691
1244	8.036	69.69	A	0.9691
1240	8.064	109.1	A	0.9691
1239	8.071	560	A	0.9691
1232	8.114	103.3	A	0.9691
1226	8.155	9.886	A	0.9691
1213	8.245	117.8	A	0.9691
1200	8.332	280.8	A	0.9691
1187	8.422	194.3	A	0.9691
1180	8.476	9.856	A	0.9691
1178	8.49	64.31	A	0.9691
1176	8.502	47.27	A	0.9691
1170	8.545	8.56	A	0.9691
1169	8.557	9.051	A	0.9691
1164	8.591	328.8	A	0.9691
1159	8.63	49.98	A	0.9691
1152	8.684	2.821	A	0.9691
1132	8.832	7.669	A	0.9691
1122	8.912	158.7	A	0.9691
1121	8.918	78.02	A	0.9691
1117	8.954	39.97	A	0.9691
1106	9.038	1.77	A	0.9691
1095	9.131	7.036	A	0.9691
1078	9.274	58.49	A	0.9794
1072	9.325	0.2939	A	0.9794
1070	9.342	0.9637	A	0.9794
1068	9.365	23.83	A	0.9794
1062	9.412	10.22	A	0.9794
1061	9.423	34.91	A	0.9794
1053	9.495	58.62	A	0.9794
1045	9.566	221.2	A	0.9794
1020	9.802	66.97	A	0.9794
1001	9.989	31.53	A	0.9794
1000	10	2.891	A	0.9794
995.8	10.04	43.04	A	0.9794
994.7	10.05	109.9	A	0.9794
990	10.1	29.73	A	0.9794
978.6	10.22	0.0359	A	0.9794
974.4	10.26	0.0627	A	0.9794
974.2	10.26	0.0001	A	0.9794
970.2	10.31	0.0057	A	0.9794
966.3	10.35	0.0175	A	0.9794
943.4	10.6	0.0049	A	0.9794
936.2	10.68	0.225	A	0.9794
931	10.74	1.577	A	0.9794
927.9	10.78	0.1117	A	0.9794
924	10.82	0.7909	A	0.9794
921.6	10.85	60.15	A	0.9794
918.1	10.89	0.4325	A	0.9794
915.7	10.92	0.1956	A	0.9794
910.1	10.99	0.0283	A	0.9794
888.3	11.26	64.3	A	0.9794
863.6	11.58	5.546	A	0.9794
859.8	11.63	1.371	A	0.9794
857	11.67	3.909	A	0.9794
854.1	11.71	3.753	A	0.9794
852.4	11.73	141.1	A	0.9794
852.2	11.73	3.731	A	0.9794
849.7	11.77	0.0704	A	0.9794
844.9	11.84	6.676	A	0.9794
837	11.95	3.201	A	0.9794
824.5	12.13	51.43	A	0.9794
819.2	12.21	17.18	A	0.9794
816.2	12.25	14.37	A	0.9794
811.2	12.33	16.23	A	0.9794
797	12.55	4.678	A	0.9794
792.1	12.63	6.007	A	0.9794
778.9	12.84	32.68	A	0.9794
768	13.02	2.28	A	0.9794
765.9	13.06	4.831	A	0.9794
762.1	13.12	9.931	A	0.9794
761.6	13.13	3.337	A	0.9794
757.5	13.2	85.5	A	0.9794
756.9	13.21	101.6	A	0.9794
756.2	13.22	20.14	A	0.9794
754.1	13.26	61.09	A	0.9794
750.4	13.33	5.12	A	0.9794
745.2	13.42	0.9198	A	0.9794
739.5	13.52	14.67	A	0.9794
726.9	13.76	42.89	A	0.9794
723.4	13.82	0.3	A	0.9794
720.4	13.88	72.75	A	0.9794
715.5	13.98	2.104	A	0.9794
712	14.05	15.47	A	0.9794
708.2	14.12	0.1286	A	0.9794
701.8	14.25	3.593	A	0.9794
700.3	14.28	16.14	A	0.9794
698.1	14.32	15.41	A	0.9794
693.5	14.42	41.93	A	0.9794
690.9	14.47	0.8871	A	0.9794
679.3	14.72	15.98	A	0.9794
675.7	14.8	2.613	A	0.9794
665.9	15.02	4.47	A	0.9794
653.3	15.31	2.891	A	0.9794
647.7	15.44	31.81	A	0.9794
646	15.48	1.596	A	0.9794
633.8	15.78	36.93	A	0.9794
631.8	15.83	3.471	A	0.9794
625.3	15.99	2.799	A	0.9794
617.1	16.21	2.631	A	0.9794
610.9	16.37	23.04	A	0.9794
607.2	16.47	9.638	A	0.9794
601.8	16.62	0.1125	A	0.9794
594.1	16.83	0.0118	A	0.9794
589.3	16.97	0.1659	A	0.9794
588.4	17	2.857	A	0.9794
574.4	17.41	14.7	A	0.9794
556.3	17.98	0.3955	A	0.9794
550	18.18	0.5283	A	0.9794
546	18.31	0.4429	A	0.9794
543.8	18.39	9.297	A	0.9794
537	18.62	1.425	A	0.9794
530.7	18.84	0.2926	A	0.9794
519.8	19.24	0.2733	A	0.9794
511.7	19.54	4.794	A	0.9794
501.1	19.96	0.1238	A	0.9794
484.5	20.64	4.099	A	0.9794
480.5	20.81	0.133	A	0.9794
472.6	21.16	0.3214	A	0.9794
470.7	21.24	3.274	A	0.9794
467.9	21.37	0.286	A	0.9794
460.6	21.71	0.9223	A	0.9794
458.1	21.83	24.32	A	0.9794
452.7	22.09	2.118	A	0.9794
438.8	22.79	0.8801	A	0.9794
431.3	23.18	23.42	A	0.9794
426.5	23.44	5.85	A	0.9794
424.1	23.58	6.483	A	0.9794
415.3	24.08	5.759	A	0.9794
413.3	24.2	2.016	A	0.9794
409.3	24.43	3.992	A	0.9794
405.1	24.68	0.5303	A	0.9794
402.5	24.85	4.874	A	0.9794
393.2	25.43	0.0085	A	0.9794
353.7	28.27	0.0878	A	0.9794
330.5	30.26	2.476	A	0.9794
318.1	31.44	0.0127	A	0.9794
307.9	32.48	0.1095	A	0.9794
305.5	32.73	0.0062	A	0.9794
298.4	33.52	53.76	A	0.9794
289.7	34.52	0.0149	A	0.9794
286.2	34.94	8.708	A	0.9794
281.2	35.56	12.91	A	0.9794
275.4	36.31	0.6893	A	0.9794
267.4	37.39	5.995	A	0.9794
265.3	37.69	8.623	A	0.9794
230.4	43.41	0.5696	A	0.9794
217.6	45.96	0.9348	A	0.9794
201.1	49.73	0.8234	A	0.9794
189.2	52.86	2.395	A	0.9794
160.5	62.29	0.2182	A	0.9794
156.1	64.07	0.0535	A	0.9794
151.1	66.2	0.0173	A	0.9794
144.2	69.36	0.0062	A	0.9794
130.9	76.4	13.92	A	0.9794
112	89.27	3.012	A	0.9794
105.1	95.12	0.0726	A	0.9794
99.91	100.1	0.8663	A	0.9794
91.6	109.2	0.2049	A	0.9794
74.3	134.6	0.3008	A	0.9794
68.87	145.2	0.0157	A	0.9794
67.13	149	0.0337	A	0.9794
56.61	176.6	0.4994	A	0.9794
49.22	203.2	0.0367	A	0.9794
38.41	260.4	0.0434	A	0.9794
30.9	323.7	0.0863	A	0.9794
27.76	360.3	0.0157	A	0.9794
26.41	378.6	0.1097	A	0.9794
13.48	742.1	0.0219	A	0.9794
3.762	2658	0.0109	A	0.9794
2.365	4228	0.03	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:

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
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
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, XXX, YYY, 2025 10.3847/1538-4365/ae1c38 — BibTeX - RIS