NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3150	3.174	1.888	A	0.9597
3149	3.176	7.206	A	0.9597
3138	3.187	38.17	A	0.9597
3133	3.192	61.92	A	0.9597
3132	3.193	12.04	A	0.9597
3132	3.193	3.758	A	0.9597
3129	3.196	13.28	A	0.9597
3128	3.196	12.24	A	0.9597
3122	3.203	4.017	A	0.9597
3115	3.21	0.7253	A	0.9597
3113	3.212	11.13	A	0.9597
3112	3.213	7.403	A	0.9597
3111	3.214	8.374	A	0.9597
3109	3.216	1.51	A	0.9597
3109	3.216	11.56	A	0.9597
3108	3.218	0.1089	A	0.9597
3106	3.22	5.016	A	0.9597
3101	3.224	0.5031	A	0.9597
3101	3.225	4.662	A	0.9597
3096	3.23	4.838	A	0.9597
3095	3.231	18.72	A	0.9597
3093	3.233	2.52	A	0.9597
3092	3.234	2.841	A	0.9597
3090	3.236	4.006	A	0.9597
3087	3.239	1.893	A	0.9597
3086	3.241	0.2495	A	0.9597
3084	3.242	0.6267	A	0.9597
3080	3.246	0.5996	A	0.9597
1604	6.236	23.21	A	0.9691
1601	6.245	61.73	A	0.9691
1598	6.257	305	A	0.9691
1593	6.277	28.09	A	0.9691
1590	6.288	40.49	A	0.9691
1582	6.319	117	A	0.9691
1579	6.335	482	A	0.9691
1573	6.356	425.4	A	0.9691
1560	6.408	148	A	0.9691
1559	6.415	380.9	A	0.9691
1552	6.445	428.3	A	0.9691
1550	6.453	274.3	A	0.9691
1546	6.469	0.4459	A	0.9691
1541	6.491	73.43	A	0.9691
1539	6.5	45.05	A	0.9691
1533	6.525	10.01	A	0.9691
1525	6.558	10.73	A	0.9691
1511	6.618	174.8	A	0.9691
1498	6.674	22.96	A	0.9691
1495	6.69	9.794	A	0.9691
1486	6.727	72.34	A	0.9691
1485	6.732	22.07	A	0.9691
1476	6.776	41.44	A	0.9691
1475	6.778	61.02	A	0.9691
1471	6.797	143.8	A	0.9691
1468	6.814	62.47	A	0.9691
1463	6.836	182	A	0.9691
1460	6.851	93.1	A	0.9691
1450	6.895	26.34	A	0.9691
1444	6.923	439.7	A	0.9691
1438	6.955	63.24	A	0.9691
1434	6.975	13.92	A	0.9691
1427	7.009	7.232	A	0.9691
1417	7.058	60.1	A	0.9691
1413	7.079	713.4	A	0.9691
1405	7.117	708.1	A	0.9691
1389	7.198	25.63	A	0.9691
1385	7.222	467.8	A	0.9691
1377	7.261	21.89	A	0.9691
1374	7.281	79.36	A	0.9691
1366	7.319	333.7	A	0.9691
1362	7.34	27.2	A	0.9691
1352	7.399	17.61	A	0.9691
1350	7.409	43.58	A	0.9691
1347	7.425	16.5	A	0.9691
1346	7.427	154.1	A	0.9691
1338	7.471	142.7	A	0.9691
1335	7.492	275.5	A	0.9691
1332	7.508	182.5	A	0.9691
1326	7.544	19.73	A	0.9691
1322	7.564	1408	A	0.9691
1320	7.574	592.8	A	0.9691
1313	7.618	267	A	0.9691
1307	7.653	233.8	A	0.9691
1302	7.679	434.4	A	0.9691
1293	7.736	257.4	A	0.9691
1284	7.788	206.8	A	0.9691
1281	7.807	129.4	A	0.9691
1280	7.815	70.51	A	0.9691
1271	7.866	372.8	A	0.9691
1267	7.893	51.43	A	0.9691
1256	7.965	48.95	A	0.9691
1251	7.992	178.3	A	0.9691
1249	8.007	15.89	A	0.9691
1248	8.014	27.8	A	0.9691
1242	8.054	325.1	A	0.9691
1233	8.11	45.58	A	0.9691
1224	8.167	13.62	A	0.9691
1204	8.305	205.1	A	0.9691
1201	8.326	152.6	A	0.9691
1196	8.364	287	A	0.9691
1188	8.42	376.1	A	0.9691
1179	8.478	104.5	A	0.9691
1177	8.496	88.78	A	0.9691
1171	8.537	114.5	A	0.9691
1164	8.588	233	A	0.9691
1160	8.619	299.1	A	0.9691
1151	8.692	247.7	A	0.9691
1142	8.757	1058	A	0.9691
1128	8.862	392.3	A	0.9691
1125	8.891	17.66	A	0.9691
1116	8.963	398.2	A	0.9691
1115	8.971	2.941	A	0.9691
1104	9.059	1213	A	0.9691
1087	9.196	3.961	A	0.9691
1084	9.225	9.793	A	0.9691
1080	9.261	199.1	A	0.9691
1074	9.313	6.551	A	0.9794
1065	9.386	1.904	A	0.9794
1058	9.455	3.473	A	0.9794
1054	9.483	129.1	A	0.9794
1047	9.552	81.01	A	0.9794
1030	9.712	620.3	A	0.9794
1008	9.921	1054	A	0.9794
996.9	10.03	40.5	A	0.9794
993.3	10.07	0.0218	A	0.9794
991.2	10.09	0.8687	A	0.9794
990.3	10.1	550.9	A	0.9794
987.2	10.13	426.5	A	0.9794
985.9	10.14	46.9	A	0.9794
978	10.23	257.5	A	0.9794
970.2	10.31	0.317	A	0.9794
969.2	10.32	0.2246	A	0.9794
965.4	10.36	0.0163	A	0.9794
955.6	10.46	0.7263	A	0.9794
946.5	10.57	0.5014	A	0.9794
945.1	10.58	0.398	A	0.9794
938.4	10.66	100.2	A	0.9794
936.9	10.67	0.519	A	0.9794
927.4	10.78	0.1072	A	0.9794
904.6	11.05	0.2036	A	0.9794
897.1	11.15	0.4486	A	0.9794
896.4	11.16	0.8965	A	0.9794
895.1	11.17	1.033	A	0.9794
876	11.41	53.42	A	0.9794
859.2	11.64	36.69	A	0.9794
857.1	11.67	468.4	A	0.9794
854.4	11.7	0.8252	A	0.9794
853.4	11.72	0.8736	A	0.9794
848.6	11.78	1.857	A	0.9794
843.8	11.85	24.9	A	0.9794
835.5	11.97	7.096	A	0.9794
824.8	12.12	29.03	A	0.9794
821.9	12.17	90.41	A	0.9794
811.6	12.32	16.98	A	0.9794
809.4	12.36	0.6775	A	0.9794
800.8	12.49	31.71	A	0.9794
793.7	12.6	23.8	A	0.9794
790	12.66	131.3	A	0.9794
785.2	12.74	313	A	0.9794
773.3	12.93	233.3	A	0.9794
769.8	12.99	152.1	A	0.9794
764.8	13.08	5.921	A	0.9794
756.2	13.22	170.4	A	0.9794
756	13.23	9.885	A	0.9794
753.1	13.28	35.37	A	0.9794
747.4	13.38	1.431	A	0.9794
742.5	13.47	0.3468	A	0.9794
736.5	13.58	3.887	A	0.9794
733.8	13.63	3.787	A	0.9794
730	13.7	85.6	A	0.9794
727.6	13.74	9.084	A	0.9794
718.7	13.91	0.6526	A	0.9794
712.4	14.04	145.4	A	0.9794
711.1	14.06	5.877	A	0.9794
702.5	14.24	1.228	A	0.9794
696.6	14.36	1.311	A	0.9794
687.6	14.54	305.8	A	0.9794
682	14.66	14.29	A	0.9794
675.1	14.81	12.1	A	0.9794
670.6	14.91	134.4	A	0.9794
657.2	15.22	4.628	A	0.9794
652.4	15.33	35.21	A	0.9794
650.6	15.37	31.79	A	0.9794
644.9	15.51	15.55	A	0.9794
640.7	15.61	67.99	A	0.9794
623.3	16.04	53.01	A	0.9794
618.7	16.16	67.38	A	0.9794
617.1	16.21	3.543	A	0.9794
610.6	16.38	0.1319	A	0.9794
605.3	16.52	63.65	A	0.9794
602.3	16.6	3.515	A	0.9794
599.5	16.68	51.85	A	0.9794
592.7	16.87	8.062	A	0.9794
590.2	16.94	16.57	A	0.9794
577.1	17.33	1.63	A	0.9794
570	17.54	4.519	A	0.9794
566.8	17.64	0.326	A	0.9794
559.9	17.86	80.45	A	0.9794
539.7	18.53	8.076	A	0.9794
535.4	18.68	3.082	A	0.9794
527.3	18.97	3.322	A	0.9794
517.9	19.31	0.918	A	0.9794
514.8	19.42	98.89	A	0.9794
511.1	19.57	0.2195	A	0.9794
497	20.12	3.6	A	0.9794
490.7	20.38	2.43	A	0.9794
489.2	20.44	9.037	A	0.9794
477.7	20.93	90.05	A	0.9794
474.6	21.07	0.7926	A	0.9794
463.3	21.58	1.21	A	0.9794
462.1	21.64	22.6	A	0.9794
459.2	21.78	0.7545	A	0.9794
451.5	22.15	0.9876	A	0.9794
448.3	22.31	1.761	A	0.9794
447.4	22.35	2.048	A	0.9794
442	22.62	3.62	A	0.9794
428.8	23.32	58.81	A	0.9794
421	23.75	2.559	A	0.9794
406.8	24.58	0.1228	A	0.9794
397.6	25.15	46.44	A	0.9794
391.4	25.55	37.06	A	0.9794
382.2	26.16	8.749	A	0.9794
369.4	27.07	1.454	A	0.9794
347.4	28.78	98.08	A	0.9794
339	29.5	11.98	A	0.9794
321.7	31.09	1.304	A	0.9794
312.8	31.96	0.1037	A	0.9794
307.5	32.52	1.735	A	0.9794
299.5	33.39	0.4848	A	0.9794
296.3	33.75	1.366	A	0.9794
292.9	34.14	10.03	A	0.9794
286.4	34.91	3.359	A	0.9794
277.2	36.08	230.3	A	0.9794
263.2	37.99	52.41	A	0.9794
258.4	38.7	1.644	A	0.9794
241.9	41.33	1.545	A	0.9794
226.8	44.09	28.7	A	0.9794
199.2	50.2	0.6686	A	0.9794
190.1	52.6	0.6288	A	0.9794
179.7	55.65	22.61	A	0.9794
161.4	61.95	1.899	A	0.9794
150.2	66.59	5.616	A	0.9794
136	73.52	0.6587	A	0.9794
134.7	74.22	51.45	A	0.9794
128.9	77.59	9.394	A	0.9794
122.4	81.69	1.639	A	0.9794
113.8	87.91	2.715	A	0.9794
108	92.55	1.207	A	0.9794
86.75	115.3	0.5498	A	0.9794
71.39	140.1	0.0566	A	0.9794
63.86	156.6	0.1695	A	0.9794
60	166.7	0.015	A	0.9794
50.64	197.5	0.6627	A	0.9794
43.66	229	0.9894	A	0.9794
34.11	293.2	0.1544	A	0.9794
24.74	404.2	0.0771	A	0.9794
14.82	674.6	0.0255	A	0.9794
7.914	1264	0.035	A	0.9794
6.289	1590	0.1914	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