NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3152	3.173	7.636	A	0.9597
3150	3.175	7.245	A	0.9597
3143	3.182	2.057	A	0.9597
3135	3.189	14.45	A	0.9597
3132	3.193	3.394	A	0.9597
3132	3.193	40.23	A	0.9597
3130	3.194	17.92	A	0.9597
3128	3.197	27.91	A	0.9597
3127	3.197	3.236	A	0.9597
3115	3.211	0.1669	A	0.9597
3114	3.211	0.1813	A	0.9597
3111	3.214	2.296	A	0.9597
3111	3.215	8.171	A	0.9597
3110	3.215	3.462	A	0.9597
3109	3.216	0.9227	A	0.9597
3108	3.218	3.486	A	0.9597
3107	3.219	2.354	A	0.9597
3107	3.219	18.71	A	0.9597
3104	3.222	7.039	A	0.9597
3102	3.224	1.419	A	0.9597
3095	3.231	5.216	A	0.9597
3094	3.232	5.949	A	0.9597
3092	3.234	1.819	A	0.9597
3091	3.235	3.279	A	0.9597
3091	3.235	6.92	A	0.9597
3089	3.237	1.712	A	0.9597
3088	3.238	2.185	A	0.9597
3084	3.242	0.2113	A	0.9597
3083	3.244	0.4474	A	0.9597
3081	3.245	1.88	A	0.9597
1608	6.218	17.67	A	0.9691
1604	6.234	89.24	A	0.9691
1602	6.242	12.2	A	0.9691
1597	6.261	5.468	A	0.9691
1589	6.292	419.5	A	0.9691
1581	6.325	298.8	A	0.9691
1578	6.335	413.4	A	0.9691
1577	6.341	69.6	A	0.9691
1565	6.389	165.1	A	0.9691
1562	6.403	1010	A	0.9691
1556	6.427	62.8	A	0.9691
1554	6.437	455.4	A	0.9691
1549	6.455	784.3	A	0.9691
1544	6.478	5.383	A	0.9691
1541	6.489	70.44	A	0.9691
1528	6.542	68.19	A	0.9691
1519	6.585	530.9	A	0.9691
1508	6.629	80.69	A	0.9691
1504	6.647	319.9	A	0.9691
1495	6.69	36.16	A	0.9691
1493	6.697	98.72	A	0.9691
1490	6.714	36.12	A	0.9691
1487	6.723	8.928	A	0.9691
1484	6.74	4.215	A	0.9691
1480	6.758	21.78	A	0.9691
1475	6.779	11.87	A	0.9691
1467	6.818	275.1	A	0.9691
1463	6.837	5.488	A	0.9691
1454	6.877	60.52	A	0.9691
1449	6.902	143.8	A	0.9691
1446	6.917	188	A	0.9691
1440	6.942	34.01	A	0.9691
1435	6.971	178.2	A	0.9691
1427	7.01	59.11	A	0.9691
1423	7.027	9.117	A	0.9691
1416	7.064	38.17	A	0.9691
1406	7.113	21.32	A	0.9691
1396	7.165	68.15	A	0.9691
1376	7.27	37.77	A	0.9691
1369	7.305	89.96	A	0.9691
1359	7.356	72.38	A	0.9691
1354	7.384	32.41	A	0.9691
1352	7.397	45.89	A	0.9691
1349	7.414	70.2	A	0.9691
1345	7.433	41.49	A	0.9691
1342	7.451	1.056	A	0.9691
1341	7.459	70.53	A	0.9691
1330	7.521	94.13	A	0.9691
1326	7.543	389.9	A	0.9691
1324	7.552	229.3	A	0.9691
1320	7.575	1043	A	0.9691
1319	7.582	28.09	A	0.9691
1317	7.595	4.536	A	0.9691
1308	7.648	142.2	A	0.9691
1302	7.683	112.5	A	0.9691
1298	7.704	1134	A	0.9691
1291	7.748	51.46	A	0.9691
1279	7.816	186.7	A	0.9691
1275	7.846	130.3	A	0.9691
1271	7.865	38.14	A	0.9691
1260	7.935	115	A	0.9691
1257	7.953	143.9	A	0.9691
1251	7.994	35.22	A	0.9691
1249	8.009	32.44	A	0.9691
1246	8.023	32.31	A	0.9691
1242	8.05	1013	A	0.9691
1240	8.062	72.94	A	0.9691
1235	8.1	26.58	A	0.9691
1222	8.183	8.018	A	0.9691
1212	8.251	0.6983	A	0.9691
1210	8.264	13.35	A	0.9691
1201	8.328	34.18	A	0.9691
1195	8.366	2.842	A	0.9691
1180	8.477	17.22	A	0.9691
1179	8.483	49.4	A	0.9691
1178	8.489	29.71	A	0.9691
1174	8.52	26.84	A	0.9691
1163	8.599	1.224	A	0.9691
1149	8.7	7.013	A	0.9691
1149	8.706	16.14	A	0.9691
1124	8.895	1.068	A	0.9691
1121	8.923	0.5134	A	0.9691
1119	8.936	3.605	A	0.9691
1109	9.016	126.7	A	0.9691
1107	9.03	15.8	A	0.9691
1102	9.076	2.065	A	0.9691
1081	9.253	13.18	A	0.9794
1080	9.255	115.7	A	0.9691
1076	9.291	7.561	A	0.9794
1070	9.344	23.61	A	0.9794
1066	9.379	19.13	A	0.9794
1060	9.43	1.76	A	0.9794
1055	9.48	89.48	A	0.9794
1044	9.578	85.67	A	0.9794
1024	9.768	0.8034	A	0.9794
998.8	10.01	4.48	A	0.9794
996.6	10.03	8.581	A	0.9794
991.9	10.08	0.0099	A	0.9794
990.3	10.1	18.75	A	0.9794
990.1	10.1	0.1131	A	0.9794
987.1	10.13	111.4	A	0.9794
984.2	10.16	0.1131	A	0.9794
980.7	10.2	68.35	A	0.9794
976.3	10.24	0.0175	A	0.9794
970	10.31	0.0251	A	0.9794
968.4	10.33	0.043	A	0.9794
962.8	10.39	0.0238	A	0.9794
947.2	10.56	0.2016	A	0.9794
943	10.6	0.2428	A	0.9794
936	10.68	0.8713	A	0.9794
924	10.82	0.3031	A	0.9794
922.2	10.84	4.376	A	0.9794
907.2	11.02	0.0614	A	0.9794
904.6	11.05	0.0501	A	0.9794
895.8	11.16	0.2149	A	0.9794
893.8	11.19	0.3904	A	0.9794
891.6	11.22	6.335	A	0.9794
863.6	11.58	0.1894	A	0.9794
853.9	11.71	0.1673	A	0.9794
853.2	11.72	0.0719	A	0.9794
852.1	11.74	0.4255	A	0.9794
847.1	11.81	8.348	A	0.9794
844.1	11.85	1.641	A	0.9794
842.8	11.87	10.8	A	0.9794
839.1	11.92	43.28	A	0.9794
832	12.02	7.942	A	0.9794
808.6	12.37	0.2747	A	0.9794
808.1	12.38	1.402	A	0.9794
804.3	12.43	68.8	A	0.9794
801.1	12.48	4.505	A	0.9794
792.7	12.62	19.03	A	0.9794
788.9	12.68	52.46	A	0.9794
780.7	12.81	179.5	A	0.9794
773.4	12.93	134.6	A	0.9794
772.5	12.95	36.46	A	0.9794
762.4	13.12	20.96	A	0.9794
759.8	13.16	52.07	A	0.9794
759	13.18	19.98	A	0.9794
755.9	13.23	90	A	0.9794
743.7	13.45	7.116	A	0.9794
741.7	13.48	15.44	A	0.9794
739.5	13.52	136.4	A	0.9794
730.2	13.69	1.879	A	0.9794
729.3	13.71	1.437	A	0.9794
719.9	13.89	4.692	A	0.9794
715.1	13.98	14.23	A	0.9794
711.7	14.05	0.3071	A	0.9794
710.3	14.08	6.427	A	0.9794
707.5	14.13	0.0411	A	0.9794
702.9	14.23	62.67	A	0.9794
699.3	14.3	2.639	A	0.9794
685.8	14.58	1.421	A	0.9794
677	14.77	2.796	A	0.9794
675.1	14.81	8.379	A	0.9794
665.7	15.02	3.212	A	0.9794
660.1	15.15	2.089	A	0.9794
651.9	15.34	6.572	A	0.9794
650.8	15.37	43.72	A	0.9794
630.7	15.85	18.76	A	0.9794
624.1	16.02	3.801	A	0.9794
622	16.08	36	A	0.9794
616.9	16.21	4.354	A	0.9794
612.6	16.33	20.87	A	0.9794
607.5	16.46	1.061	A	0.9794
604.7	16.54	3.717	A	0.9794
602.4	16.6	3.681	A	0.9794
599.8	16.67	6.303	A	0.9794
593	16.86	12.54	A	0.9794
578.9	17.27	0.2542	A	0.9794
569.8	17.55	0.3438	A	0.9794
558.3	17.91	0.7203	A	0.9794
546.7	18.29	0.6895	A	0.9794
544.1	18.38	2.427	A	0.9794
533.3	18.75	0.2238	A	0.9794
519.9	19.24	9.573	A	0.9794
518.6	19.28	0.0153	A	0.9794
506.3	19.75	1.583	A	0.9794
503.1	19.88	1.934	A	0.9794
491.7	20.34	3.63	A	0.9794
479.3	20.86	1.299	A	0.9794
473.3	21.13	1.458	A	0.9794
471.1	21.23	0.4443	A	0.9794
465.9	21.46	1.765	A	0.9794
460.9	21.7	5.161	A	0.9794
458.5	21.81	0.4306	A	0.9794
451.7	22.14	16.86	A	0.9794
445.4	22.45	0.5667	A	0.9794
444.5	22.5	16.7	A	0.9794
432.7	23.11	1.168	A	0.9794
422.5	23.67	1.926	A	0.9794
415.8	24.05	1.967	A	0.9794
413.9	24.16	3.416	A	0.9794
409.5	24.42	22.56	A	0.9794
406.4	24.6	13.19	A	0.9794
397.1	25.19	0.4854	A	0.9794
387.3	25.82	3.412	A	0.9794
381.2	26.23	1.466	A	0.9794
354.8	28.19	0.7867	A	0.9794
348.2	28.72	9.787	A	0.9794
333.5	29.99	2.423	A	0.9794
317.1	31.54	0.2254	A	0.9794
312.8	31.97	1.147	A	0.9794
304.1	32.89	8.224	A	0.9794
299.5	33.39	0.269	A	0.9794
297	33.67	3.5	A	0.9794
283.5	35.28	0.0628	A	0.9794
270	37.04	5.769	A	0.9794
259.7	38.51	0.2761	A	0.9794
244.3	40.93	0.4704	A	0.9794
229.6	43.56	1.004	A	0.9794
211.5	47.27	0.6603	A	0.9794
199.1	50.23	0.2229	A	0.9794
180.5	55.39	0.6767	A	0.9794
178.1	56.14	0.4632	A	0.9794
159.4	62.74	13.82	A	0.9794
149.2	67.01	0.7659	A	0.9794
137.6	72.68	0.7602	A	0.9794
134.5	74.37	1.372	A	0.9794
122.8	81.45	1.53	A	0.9794
110.9	90.21	4.99	A	0.9794
108.6	92.07	0.6848	A	0.9794
102.3	97.73	0.6226	A	0.9794
96.83	103.3	1.16	A	0.9794
88.15	113.4	0.3984	A	0.9794
64.7	154.6	0.0525	A	0.9794
61.79	161.8	0.0097	A	0.9794
50.18	199.3	1.123	A	0.9794
45.66	219	0.0441	A	0.9794
33.05	302.5	0.0298	A	0.9794
24.44	409.2	0.2045	A	0.9794
15.39	649.6	0.1614	A	0.9794
13.05	766.1	0.0208	A	0.9794
8.235	1214	0.0154	A	0.9794
4.81	2079	0.1047	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