NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3122	3.203	0.8589	A	0.9597
3120	3.205	40.05	A	0.9597
3102	3.223	14.91	A	0.9597
3102	3.224	251.7	A	0.9597
3101	3.225	43.33	A	0.9597
3099	3.227	116.4	A	0.9597
3099	3.227	65.52	A	0.9597
3097	3.229	43.99	A	0.9597
3094	3.232	3.449	A	0.9597
3089	3.238	3.624	A	0.9597
3088	3.238	0.6735	A	0.9597
3083	3.243	1.048	A	0.9597
3083	3.244	1.642	A	0.9597
3080	3.246	3.494	A	0.9597
3080	3.247	31.63	A	0.9597
3077	3.25	20.25	A	0.9597
3073	3.254	2.13	A	0.9597
3070	3.257	27.04	A	0.9597
3068	3.26	6.409	A	0.9597
3068	3.26	4.041	A	0.9597
3060	3.268	92.74	A	0.9597
3058	3.27	78.56	A	0.9597
3058	3.271	78.59	A	0.9597
3047	3.281	68.17	A	0.9597
3044	3.285	20.45	A	0.9597
3044	3.285	100.6	A	0.9597
3041	3.288	16.73	A	0.9597
3041	3.288	24.59	A	0.9597
1609	6.215	5.528	A	0.9691
1608	6.22	4.264	A	0.9691
1606	6.227	19.46	A	0.9691
1601	6.248	32.98	A	0.9691
1590	6.29	77.96	A	0.9691
1587	6.302	136.1	A	0.9691
1584	6.314	658.5	A	0.9691
1581	6.323	736.4	A	0.9691
1580	6.329	10.58	A	0.9691
1576	6.347	89.71	A	0.9691
1570	6.369	2188	A	0.9691
1562	6.4	1685	A	0.9691
1556	6.428	35.08	A	0.9691
1550	6.451	79.76	A	0.9691
1546	6.469	74.7	A	0.9691
1538	6.502	141.4	A	0.9691
1531	6.532	2.637	A	0.9691
1529	6.54	126.7	A	0.9691
1511	6.618	6.585	A	0.9691
1501	6.664	111.7	A	0.9691
1493	6.699	1.531	A	0.9691
1483	6.742	8.904	A	0.9691
1480	6.758	420.7	A	0.9691
1476	6.773	161.8	A	0.9691
1474	6.786	480.7	A	0.9691
1470	6.805	365.3	A	0.9691
1468	6.814	50.3	A	0.9691
1458	6.86	1009	A	0.9691
1455	6.873	369.1	A	0.9691
1447	6.909	16.63	A	0.9691
1439	6.948	15.9	A	0.9691
1431	6.988	42.54	A	0.9691
1430	6.992	4.804	A	0.9691
1416	7.062	6.065	A	0.9691
1394	7.171	70.61	A	0.9691
1387	7.208	22.37	A	0.9691
1375	7.271	293.3	A	0.9691
1370	7.297	6.875	A	0.9691
1369	7.305	25.76	A	0.9691
1365	7.325	151.7	A	0.9691
1359	7.359	297.3	A	0.9691
1356	7.377	1.951	A	0.9691
1350	7.407	61.18	A	0.9691
1346	7.43	87.66	A	0.9691
1340	7.461	285.6	A	0.9691
1338	7.474	439.2	A	0.9691
1334	7.494	15.03	A	0.9691
1330	7.521	78.28	A	0.9691
1328	7.531	41.93	A	0.9691
1314	7.608	118.4	A	0.9691
1312	7.621	61.05	A	0.9691
1311	7.627	217.1	A	0.9691
1306	7.655	205	A	0.9691
1303	7.672	456.7	A	0.9691
1297	7.712	25.94	A	0.9691
1291	7.746	19.32	A	0.9691
1279	7.82	593.9	A	0.9691
1271	7.869	401.5	A	0.9691
1265	7.902	501.7	A	0.9691
1261	7.928	884.3	A	0.9691
1256	7.961	16.02	A	0.9691
1254	7.978	92.4	A	0.9691
1250	7.997	36.35	A	0.9691
1245	8.034	575.8	A	0.9691
1240	8.063	124.5	A	0.9691
1236	8.091	55.39	A	0.9691
1233	8.112	71.34	A	0.9691
1226	8.158	700.9	A	0.9691
1221	8.193	1662	A	0.9691
1203	8.309	938.8	A	0.9691
1201	8.326	2123	A	0.9691
1190	8.404	54.49	A	0.9691
1172	8.535	10.95	A	0.9691
1163	8.597	5.766	A	0.9691
1162	8.604	22.6	A	0.9691
1161	8.617	325.1	A	0.9691
1153	8.673	6.886	A	0.9691
1152	8.679	4.525	A	0.9691
1146	8.726	5.728	A	0.9691
1139	8.777	45.58	A	0.9691
1119	8.934	54.04	A	0.9691
1118	8.945	27.87	A	0.9691
1115	8.97	31.14	A	0.9691
1104	9.057	36.57	A	0.9691
1099	9.103	11.62	A	0.9691
1089	9.181	1.777	A	0.9691
1075	9.301	1.106	A	0.9794
1070	9.347	31.53	A	0.9794
1064	9.403	4.508	A	0.9794
1062	9.418	30.62	A	0.9794
1056	9.467	101.1	A	0.9794
1051	9.513	318.4	A	0.9794
1044	9.578	5.905	A	0.9794
1022	9.784	58.98	A	0.9794
997.5	10.02	0.0421	A	0.9794
995.8	10.04	42.62	A	0.9794
991.3	10.09	5.824	A	0.9794
988.8	10.11	6.934	A	0.9794
938.1	10.66	0.0068	A	0.9794
933.8	10.71	7.415	A	0.9794
931.8	10.73	0.011	A	0.9794
931.8	10.73	0.0618	A	0.9794
921.5	10.85	0.6453	A	0.9794
912	10.96	1.526	A	0.9794
908.9	11	0.0891	A	0.9794
900.1	11.11	0.2961	A	0.9794
894.8	11.18	0.0841	A	0.9794
888.3	11.26	15.33	A	0.9794
888.2	11.26	6.646	A	0.9794
882.2	11.34	5.362	A	0.9794
877.6	11.4	0.1268	A	0.9794
867.3	11.53	76.1	A	0.9794
865.1	11.56	0.2687	A	0.9794
858.9	11.64	0.1684	A	0.9794
854.8	11.7	161.9	A	0.9794
837.1	11.95	9.739	A	0.9794
834.5	11.98	0.6379	A	0.9794
833	12	3.326	A	0.9794
830.4	12.04	30.98	A	0.9794
827.7	12.08	0.8912	A	0.9794
825.3	12.12	1.149	A	0.9794
817.4	12.23	1.114	A	0.9794
796	12.56	16.91	A	0.9794
792.8	12.61	6.04	A	0.9794
789.9	12.66	5.268	A	0.9794
786.5	12.71	17.16	A	0.9794
785.1	12.74	10	A	0.9794
780.5	12.81	56.98	A	0.9794
772.6	12.94	1.226	A	0.9794
769.9	12.99	32.54	A	0.9794
766.9	13.04	0.9676	A	0.9794
763.4	13.1	0.0748	A	0.9794
752	13.3	7.556	A	0.9794
750.3	13.33	6.339	A	0.9794
749.9	13.34	2.874	A	0.9794
747.9	13.37	29.89	A	0.9794
743.2	13.46	37.35	A	0.9794
738	13.55	55.35	A	0.9794
733.8	13.63	23.03	A	0.9794
732.6	13.65	3.017	A	0.9794
726.4	13.77	3.441	A	0.9794
723.2	13.83	0.4626	A	0.9794
721.6	13.86	2.278	A	0.9794
711.9	14.05	0.1903	A	0.9794
704.3	14.2	1.391	A	0.9794
703.5	14.21	5.16	A	0.9794
698.7	14.31	14.01	A	0.9794
695.7	14.37	2.246	A	0.9794
693.5	14.42	3.818	A	0.9794
686.8	14.56	2.852	A	0.9794
680.7	14.69	0.8604	A	0.9794
671.1	14.9	0.8514	A	0.9794
658.1	15.19	14.08	A	0.9794
646	15.48	2.628	A	0.9794
642.1	15.58	8.962	A	0.9794
630.9	15.85	0.8557	A	0.9794
626	15.97	4.043	A	0.9794
625.2	16	2.716	A	0.9794
622.6	16.06	7.287	A	0.9794
612.8	16.32	0.4428	A	0.9794
608.6	16.43	3.98	A	0.9794
608	16.45	8.107	A	0.9794
603.5	16.57	0.5436	A	0.9794
593.9	16.84	0.5278	A	0.9794
592	16.89	0.0822	A	0.9794
584.1	17.12	1.133	A	0.9794
574.3	17.41	0.9676	A	0.9794
572.4	17.47	5.255	A	0.9794
555.8	17.99	0.4212	A	0.9794
551.7	18.13	1.725	A	0.9794
540	18.52	6.674	A	0.9794
537.9	18.59	6.099	A	0.9794
528.6	18.92	1.956	A	0.9794
527.1	18.97	0.1333	A	0.9794
515.1	19.42	27.57	A	0.9794
497.3	20.11	2.824	A	0.9794
488.7	20.46	1.215	A	0.9794
488.3	20.48	0.342	A	0.9794
483.3	20.69	1.668	A	0.9794
477.3	20.95	0.5178	A	0.9794
473	21.14	2.105	A	0.9794
471.6	21.2	50.4	A	0.9794
467.5	21.39	4.341	A	0.9794
465.1	21.5	3.747	A	0.9794
459.9	21.74	58.64	A	0.9794
453.9	22.03	3.836	A	0.9794
442.6	22.59	2.113	A	0.9794
434.1	23.04	45.7	A	0.9794
423.1	23.63	59.2	A	0.9794
415.2	24.09	44.97	A	0.9794
413.7	24.17	24.12	A	0.9794
407.4	24.55	4.157	A	0.9794
396.4	25.23	1.634	A	0.9794
351.6	28.44	4.262	A	0.9794
336.7	29.7	3.57	A	0.9794
330.5	30.26	2.192	A	0.9794
322.4	31.02	0.0308	A	0.9794
314.4	31.81	0.0208	A	0.9794
308.6	32.41	0.9475	A	0.9794
304.3	32.86	0.0763	A	0.9794
302.9	33.01	1.575	A	0.9794
301.9	33.13	21.44	A	0.9794
295.7	33.82	1.543	A	0.9794
288.5	34.66	2.097	A	0.9794
287	34.84	4.888	A	0.9794
282.9	35.35	1.694	A	0.9794
275.7	36.27	0.1224	A	0.9794
232.5	43.01	1.471	A	0.9794
224.5	44.55	0.4795	A	0.9794
194.9	51.31	1.194	A	0.9794
187.6	53.3	6.69	A	0.9794
153.9	64.99	0.3997	A	0.9794
152	65.77	0.2598	A	0.9794
141.5	70.68	1.025	A	0.9794
128.7	77.72	0.3166	A	0.9794
122.3	81.77	0.5389	A	0.9794
119	84	1.05	A	0.9794
108.9	91.82	0.468	A	0.9794
108.1	92.53	0.5935	A	0.9794
81.33	123	0.3773	A	0.9794
72.21	138.5	0.0264	A	0.9794
71.22	140.4	0.0831	A	0.9794
64.87	154.2	0.149	A	0.9794
46.71	214.1	0.444	A	0.9794
31.01	322.5	0.0303	A	0.9794
27.8	359.8	0.0285	A	0.9794
26.31	380.1	0.0793	A	0.9794
20.34	491.6	0.0266	A	0.9794
11.25	888.6	0.0129	A	0.9794
7.125	1403	0.011	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