NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3155	3.169	3.881	A	0.9597
3152	3.172	8.869	A	0.9597
3148	3.177	8.655	A	0.9597
3137	3.188	37.53	A	0.9597
3136	3.189	9.017	A	0.9597
3132	3.193	4.089	A	0.9597
3129	3.196	1.987	A	0.9597
3127	3.198	42.96	A	0.9597
3120	3.206	0.8107	A	0.9597
3114	3.212	8.178	A	0.9597
3111	3.215	3.939	A	0.9597
3109	3.217	0.4944	A	0.9597
3108	3.218	4.337	A	0.9597
3108	3.218	1.794	A	0.9597
3104	3.221	3.143	A	0.9597
3104	3.222	27.56	A	0.9597
3103	3.223	2.256	A	0.9597
3098	3.228	16.81	A	0.9597
3096	3.23	1.736	A	0.9597
3095	3.231	1.992	A	0.9597
3094	3.232	1.961	A	0.9597
3092	3.234	3.782	A	0.9597
3089	3.237	3.332	A	0.9597
3085	3.242	0.4667	A	0.9597
3084	3.243	0.1938	A	0.9597
3083	3.244	0.6329	A	0.9597
3082	3.245	0.0055	A	0.9597
3080	3.247	0.0823	A	0.9597
1612	6.204	6.302	A	0.9691
1610	6.213	21.7	A	0.9691
1608	6.218	16.72	A	0.9691
1606	6.229	61.04	A	0.9691
1602	6.241	344.8	A	0.9691
1594	6.273	652.7	A	0.9691
1588	6.297	190	A	0.9691
1575	6.351	836.7	A	0.9691
1570	6.371	389.9	A	0.9691
1567	6.38	373	A	0.9691
1566	6.385	168.6	A	0.9691
1561	6.406	68.34	A	0.9691
1547	6.465	223.7	A	0.9691
1541	6.49	96.36	A	0.9691
1539	6.499	159.1	A	0.9691
1532	6.529	29.38	A	0.9691
1530	6.537	15.73	A	0.9691
1526	6.552	1.147	A	0.9691
1515	6.599	14.38	A	0.9691
1504	6.65	59.91	A	0.9691
1494	6.692	62.92	A	0.9691
1485	6.732	35.1	A	0.9691
1481	6.75	61.28	A	0.9691
1477	6.769	3.324	A	0.9691
1469	6.807	1.276	A	0.9691
1466	6.822	260.7	A	0.9691
1464	6.83	4.629	A	0.9691
1455	6.871	54.79	A	0.9691
1451	6.892	7.784	A	0.9691
1447	6.913	309.8	A	0.9691
1443	6.929	32.92	A	0.9691
1439	6.951	4.123	A	0.9691
1430	6.994	50.15	A	0.9691
1428	7.002	10.98	A	0.9691
1423	7.029	34.45	A	0.9691
1417	7.058	12.63	A	0.9691
1411	7.089	1.923	A	0.9691
1397	7.159	15.86	A	0.9691
1394	7.172	89.84	A	0.9691
1380	7.248	66.33	A	0.9691
1378	7.258	78.37	A	0.9691
1367	7.315	220.9	A	0.9691
1365	7.324	321.4	A	0.9691
1357	7.368	176.5	A	0.9691
1354	7.384	54.88	A	0.9691
1350	7.407	38.04	A	0.9691
1344	7.441	233.4	A	0.9691
1341	7.459	225.4	A	0.9691
1335	7.488	299.2	A	0.9691
1334	7.495	40.6	A	0.9691
1327	7.534	755.5	A	0.9691
1325	7.547	125	A	0.9691
1318	7.59	206.6	A	0.9691
1314	7.613	71.16	A	0.9691
1304	7.669	365.6	A	0.9691
1298	7.702	366.6	A	0.9691
1293	7.732	7.92	A	0.9691
1288	7.767	1.541	A	0.9691
1279	7.819	132.3	A	0.9691
1277	7.834	224.5	A	0.9691
1271	7.868	84.23	A	0.9691
1264	7.911	13.36	A	0.9691
1256	7.965	41.61	A	0.9691
1248	8.01	330.1	A	0.9691
1240	8.066	427.7	A	0.9691
1237	8.083	483	A	0.9691
1231	8.125	391.9	A	0.9691
1223	8.175	42.88	A	0.9691
1218	8.212	62.09	A	0.9691
1207	8.287	235.4	A	0.9691
1204	8.303	12.25	A	0.9691
1188	8.419	18.04	A	0.9691
1182	8.459	22.31	A	0.9691
1180	8.472	72.7	A	0.9691
1178	8.492	1.534	A	0.9691
1177	8.498	105	A	0.9691
1171	8.54	73.35	A	0.9691
1159	8.629	107.9	A	0.9691
1151	8.689	15.62	A	0.9691
1136	8.803	20.52	A	0.9691
1134	8.818	8.688	A	0.9691
1132	8.836	11.74	A	0.9691
1107	9.035	6.638	A	0.9691
1103	9.063	7.527	A	0.9691
1084	9.222	10.63	A	0.9691
1079	9.271	52.21	A	0.9794
1073	9.317	15.04	A	0.9794
1065	9.389	3.871	A	0.9794
1060	9.434	61.12	A	0.9794
1059	9.447	27.24	A	0.9794
1057	9.461	34.39	A	0.9794
1046	9.56	6.812	A	0.9794
1045	9.57	130.4	A	0.9794
1018	9.823	23.58	A	0.9794
996.4	10.04	49.21	A	0.9794
994.5	10.05	79.28	A	0.9794
994.4	10.06	1.476	A	0.9794
993	10.07	7.997	A	0.9794
992.3	10.08	0.086	A	0.9794
990.9	10.09	0.0506	A	0.9794
989.4	10.11	0.2175	A	0.9794
986.6	10.14	11.86	A	0.9794
983.1	10.17	0.1435	A	0.9794
957.5	10.44	0.042	A	0.9794
954.8	10.47	0.0799	A	0.9794
943.6	10.6	1.341	A	0.9794
942.3	10.61	0.3813	A	0.9794
937.2	10.67	0.0861	A	0.9794
933.1	10.72	0.2136	A	0.9794
932.6	10.72	0.0572	A	0.9794
925.8	10.8	70.5	A	0.9794
910.6	10.98	20.46	A	0.9794
896.3	11.16	13.43	A	0.9794
873.1	11.45	12.85	A	0.9794
867.5	11.53	3.552	A	0.9794
862.5	11.59	2.202	A	0.9794
859.3	11.64	24.71	A	0.9794
857.5	11.66	44.19	A	0.9794
851.6	11.74	0.0137	A	0.9794
848.3	11.79	1.302	A	0.9794
845.2	11.83	2.021	A	0.9794
842.2	11.87	14.71	A	0.9794
832.2	12.02	19.45	A	0.9794
823.7	12.14	33.5	A	0.9794
816.4	12.25	18.48	A	0.9794
811.2	12.33	3.057	A	0.9794
805.9	12.41	9.3	A	0.9794
794.7	12.58	24.28	A	0.9794
775.3	12.9	4.215	A	0.9794
766.5	13.05	31.29	A	0.9794
764.8	13.08	1.384	A	0.9794
763.7	13.09	5.443	A	0.9794
763.1	13.1	2.962	A	0.9794
760.3	13.15	5.14	A	0.9794
758.7	13.18	33.38	A	0.9794
755.1	13.24	120	A	0.9794
752.6	13.29	36	A	0.9794
746.5	13.4	1.183	A	0.9794
742.4	13.47	5.74	A	0.9794
732	13.66	0.2053	A	0.9794
713.2	14.02	9.17	A	0.9794
711.8	14.05	26.34	A	0.9794
707.6	14.13	13.86	A	0.9794
701.6	14.25	0.5264	A	0.9794
700.8	14.27	80.35	A	0.9794
694.1	14.41	0.5631	A	0.9794
688.9	14.52	0.5046	A	0.9794
686	14.58	11.4	A	0.9794
679.9	14.71	2.334	A	0.9794
672.5	14.87	52.92	A	0.9794
665.5	15.03	42.11	A	0.9794
662	15.11	0.7654	A	0.9794
654.6	15.28	1.969	A	0.9794
652.3	15.33	4.482	A	0.9794
638.1	15.67	24.16	A	0.9794
626.5	15.96	13.66	A	0.9794
625.2	15.99	70.3	A	0.9794
623.3	16.04	14.93	A	0.9794
613.6	16.3	23.74	A	0.9794
611.1	16.36	0.9014	A	0.9794
604.9	16.53	2.292	A	0.9794
604.2	16.55	1.01	A	0.9794
601.5	16.62	0.2556	A	0.9794
601.3	16.63	0.179	A	0.9794
599.8	16.67	0.1409	A	0.9794
582.8	17.16	9.452	A	0.9794
569.3	17.56	0.8107	A	0.9794
563.4	17.75	12.88	A	0.9794
559.6	17.87	0.2763	A	0.9794
545.8	18.32	45.03	A	0.9794
543.5	18.4	1.901	A	0.9794
535	18.69	0.9277	A	0.9794
523.3	19.11	0.4666	A	0.9794
521.2	19.18	13.6	A	0.9794
519	19.27	5.576	A	0.9794
501.2	19.95	0.1772	A	0.9794
497.2	20.11	0.3174	A	0.9794
493.9	20.25	0.5296	A	0.9794
485.6	20.59	2.815	A	0.9794
475.9	21.01	0.46	A	0.9794
467.1	21.41	0.2972	A	0.9794
458.2	21.83	5.247	A	0.9794
455	21.98	0.4627	A	0.9794
452.6	22.09	3.011	A	0.9794
446.5	22.39	19.51	A	0.9794
441.4	22.66	4.44	A	0.9794
439.8	22.74	3.05	A	0.9794
426.2	23.47	1.234	A	0.9794
414.4	24.13	9.789	A	0.9794
412.5	24.24	5.63	A	0.9794
400.5	24.97	1.057	A	0.9794
391.7	25.53	10.67	A	0.9794
383.1	26.1	3.028	A	0.9794
371.6	26.91	0.1162	A	0.9794
353	28.33	4.128	A	0.9794
343	29.16	0.4258	A	0.9794
327.7	30.51	0.9573	A	0.9794
305.5	32.73	6.517	A	0.9794
298.6	33.49	4.127	A	0.9794
295.7	33.81	6.725	A	0.9794
290.6	34.41	0.0137	A	0.9794
288.7	34.63	0.0548	A	0.9794
280.6	35.64	0.5238	A	0.9794
276.3	36.2	0.655	A	0.9794
260	38.46	0.0492	A	0.9794
242.4	41.26	1.356	A	0.9794
231.8	43.13	2.177	A	0.9794
212.4	47.08	1.251	A	0.9794
200.6	49.84	9.735	A	0.9794
179.4	55.75	17.9	A	0.9794
166	60.23	2.114	A	0.9794
156.5	63.91	0.2363	A	0.9794
152	65.78	0.4093	A	0.9794
146.7	68.15	1.787	A	0.9794
142	70.42	0.3189	A	0.9794
133.5	74.92	1.103	A	0.9794
130	76.89	0.2183	A	0.9794
99.16	100.8	0.3799	A	0.9794
83.36	120	1.256	A	0.9794
70.5	141.8	0.1155	A	0.9794
69.63	143.6	0.1703	A	0.9794
64.41	155.2	0.1334	A	0.9794
59.44	168.2	0.2983	A	0.9794
53.43	187.2	0.0374	A	0.9794
43.84	228.1	1.08	A	0.9794
37.28	268.3	0.5314	A	0.9794
24.8	403.3	0.0723	A	0.9794
17.93	557.7	0.1881	A	0.9794
8.603	1162	0.0337	A	0.9794
7.403	1351	0.0057	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