NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3157	3.167	2.854	A	0.9597
3154	3.171	4.455	A	0.9597
3140	3.185	17.42	A	0.9597
3136	3.188	11.64	A	0.9597
3135	3.19	18.67	A	0.9597
3129	3.196	0.7062	A	0.9597
3129	3.196	24.77	A	0.9597
3125	3.2	13.44	A	0.9597
3116	3.209	1.077	A	0.9597
3116	3.21	0.7724	A	0.9597
3112	3.213	3.056	A	0.9597
3109	3.217	2.063	A	0.9597
3108	3.218	7.075	A	0.9597
3107	3.218	9.351	A	0.9597
3106	3.219	1.022	A	0.9597
3106	3.22	1.29	A	0.9597
3103	3.223	8.012	A	0.9597
3101	3.225	16.88	A	0.9597
3096	3.23	1.986	A	0.9597
3095	3.231	4.522	A	0.9597
3092	3.234	3.397	A	0.9597
3092	3.234	3.343	A	0.9597
3086	3.24	2.311	A	0.9597
3084	3.242	0.0653	A	0.9597
3084	3.242	0.0416	A	0.9597
3082	3.245	0.018	A	0.9597
1611	6.207	43.63	A	0.9691
1608	6.219	61.39	A	0.9691
1607	6.223	71.15	A	0.9691
1606	6.225	114.4	A	0.9691
1603	6.237	339	A	0.9691
1595	6.269	1205	A	0.9691
1586	6.307	158.9	A	0.9691
1585	6.311	327.6	A	0.9691
1573	6.356	592.9	A	0.9691
1570	6.369	317.6	A	0.9691
1565	6.392	13.11	A	0.9691
1561	6.406	521.9	A	0.9691
1554	6.435	80.79	A	0.9691
1539	6.498	2.009	A	0.9691
1536	6.511	2.083	A	0.9691
1531	6.531	3.007	A	0.9691
1527	6.547	96.11	A	0.9691
1523	6.568	5.945	A	0.9691
1515	6.601	53.97	A	0.9691
1509	6.627	23.1	A	0.9691
1501	6.662	155.2	A	0.9691
1495	6.689	20.2	A	0.9691
1485	6.735	4.61	A	0.9691
1484	6.739	9.014	A	0.9691
1478	6.766	85.68	A	0.9691
1473	6.79	130.4	A	0.9691
1464	6.83	3.754	A	0.9691
1462	6.839	25.62	A	0.9691
1456	6.866	26.98	A	0.9691
1450	6.894	5.505	A	0.9691
1444	6.926	23.28	A	0.9691
1440	6.944	128.7	A	0.9691
1433	6.976	4.977	A	0.9691
1417	7.056	4.101	A	0.9691
1415	7.065	9.123	A	0.9691
1406	7.112	18.09	A	0.9691
1395	7.169	18.41	A	0.9691
1390	7.194	18.77	A	0.9691
1389	7.2	5.16	A	0.9691
1380	7.245	111.9	A	0.9691
1376	7.269	33.68	A	0.9691
1370	7.3	151.6	A	0.9691
1366	7.321	427.4	A	0.9691
1359	7.36	13.45	A	0.9691
1355	7.378	127.2	A	0.9691
1349	7.414	79.97	A	0.9691
1348	7.416	3.113	A	0.9691
1346	7.427	63.07	A	0.9691
1342	7.452	17.72	A	0.9691
1336	7.484	12.23	A	0.9691
1333	7.5	657	A	0.9691
1328	7.532	219	A	0.9691
1323	7.56	166.2	A	0.9691
1318	7.588	116.7	A	0.9691
1308	7.644	196.3	A	0.9691
1305	7.66	41.92	A	0.9691
1298	7.705	45.99	A	0.9691
1281	7.805	389.2	A	0.9691
1276	7.839	263.2	A	0.9691
1274	7.85	51.77	A	0.9691
1263	7.921	493.3	A	0.9691
1260	7.934	38.57	A	0.9691
1256	7.96	99.16	A	0.9691
1255	7.97	40.09	A	0.9691
1248	8.013	471.8	A	0.9691
1243	8.045	2.393	A	0.9691
1241	8.058	904.9	A	0.9691
1238	8.08	224.9	A	0.9691
1226	8.156	95.5	A	0.9691
1214	8.235	93.62	A	0.9691
1205	8.297	36.28	A	0.9691
1194	8.372	50.55	A	0.9691
1185	8.436	40.83	A	0.9691
1180	8.474	14.21	A	0.9691
1179	8.479	3.304	A	0.9691
1172	8.53	23.5	A	0.9691
1168	8.559	21.94	A	0.9691
1152	8.682	50.86	A	0.9691
1144	8.744	37.49	A	0.9691
1130	8.848	10.12	A	0.9691
1121	8.922	90.07	A	0.9691
1116	8.962	22.73	A	0.9691
1105	9.049	16.62	A	0.9691
1090	9.171	29.3	A	0.9691
1082	9.244	9.289	A	0.9691
1078	9.279	8.586	A	0.9691
1069	9.352	6.539	A	0.9794
1066	9.378	8.665	A	0.9794
1062	9.415	34.99	A	0.9794
1058	9.451	78.53	A	0.9794
1051	9.517	18.03	A	0.9794
1040	9.611	0.8152	A	0.9794
1028	9.732	2.53	A	0.9794
996.1	10.04	32.73	A	0.9794
995.1	10.05	1.385	A	0.9794
993.7	10.06	0.0599	A	0.9794
993.6	10.06	0.1686	A	0.9794
989.1	10.11	0.0383	A	0.9794
986.7	10.13	3.758	A	0.9794
978.6	10.22	0.008	A	0.9794
972.8	10.28	0.0971	A	0.9794
958.8	10.43	0.153	A	0.9794
951.6	10.51	0.2626	A	0.9794
945.8	10.57	0.2771	A	0.9794
942.7	10.61	17.79	A	0.9794
939.6	10.64	0.5544	A	0.9794
932.8	10.72	0.0651	A	0.9794
929.8	10.76	0.1577	A	0.9794
914.9	10.93	4.111	A	0.9794
907.3	11.02	0.1544	A	0.9794
899.8	11.11	0.5132	A	0.9794
894.9	11.17	2.72	A	0.9794
874.9	11.43	6.728	A	0.9794
873.8	11.44	24.51	A	0.9794
859.1	11.64	8.073	A	0.9794
857.3	11.67	0.0218	A	0.9794
853.7	11.71	0.3766	A	0.9794
850.9	11.75	2.026	A	0.9794
837.2	11.94	24.73	A	0.9794
821.8	12.17	7.21	A	0.9794
810.3	12.34	24.79	A	0.9794
809.9	12.35	14.8	A	0.9794
807.8	12.38	6.168	A	0.9794
803.5	12.44	11.85	A	0.9794
803	12.45	3.122	A	0.9794
797	12.55	47.05	A	0.9794
789.2	12.67	95.03	A	0.9794
783	12.77	37.31	A	0.9794
764.9	13.07	7.758	A	0.9794
762.1	13.12	55.97	A	0.9794
760.2	13.15	68.33	A	0.9794
757.7	13.2	36.92	A	0.9794
748.4	13.36	15.3	A	0.9794
746.1	13.4	14.62	A	0.9794
741.5	13.49	16.87	A	0.9794
735.5	13.6	0.0974	A	0.9794
721.4	13.86	1.677	A	0.9794
719.8	13.89	14.77	A	0.9794
717.9	13.93	0.2709	A	0.9794
711.6	14.05	0.4678	A	0.9794
704.9	14.19	0.95	A	0.9794
702.8	14.23	22.41	A	0.9794
698.1	14.33	1.525	A	0.9794
682.5	14.65	15.63	A	0.9794
681.9	14.66	4.182	A	0.9794
680.7	14.69	19.5	A	0.9794
671	14.9	0.1004	A	0.9794
661	15.13	8.771	A	0.9794
659.1	15.17	0.7301	A	0.9794
651.7	15.34	6.548	A	0.9794
642.2	15.57	0.9863	A	0.9794
636.2	15.72	1.221	A	0.9794
632.5	15.81	93.66	A	0.9794
625.7	15.98	0.8985	A	0.9794
618.7	16.16	20.86	A	0.9794
617.6	16.19	0.4819	A	0.9794
611.1	16.36	0.2348	A	0.9794
606.8	16.48	3.63	A	0.9794
605.4	16.52	0.4054	A	0.9794
599.2	16.69	2.171	A	0.9794
597.8	16.73	7.093	A	0.9794
591	16.92	3.164	A	0.9794
584.5	17.11	7.255	A	0.9794
569.8	17.55	0.2071	A	0.9794
561.7	17.8	0.1076	A	0.9794
558.2	17.92	2.553	A	0.9794
553.2	18.08	0.5581	A	0.9794
551.4	18.14	3.857	A	0.9794
544.8	18.35	2.749	A	0.9794
536.4	18.64	0.0179	A	0.9794
530.6	18.85	0.2273	A	0.9794
525.1	19.04	6.465	A	0.9794
517.9	19.31	0.2166	A	0.9794
509.4	19.63	5.93	A	0.9794
491.3	20.35	4.678	A	0.9794
479	20.88	1.219	A	0.9794
476	21.01	1.367	A	0.9794
470.2	21.27	0.603	A	0.9794
468.1	21.36	0.0035	A	0.9794
464.5	21.53	6.556	A	0.9794
460.5	21.72	1.032	A	0.9794
448.3	22.31	4.222	A	0.9794
447.1	22.36	9.845	A	0.9794
434.5	23.02	1.019	A	0.9794
433.2	23.09	2.377	A	0.9794
431.9	23.16	0.2927	A	0.9794
414.1	24.15	4.201	A	0.9794
397.8	25.14	9.153	A	0.9794
392.5	25.48	0.6084	A	0.9794
371.1	26.95	10.45	A	0.9794
365.3	27.38	1.979	A	0.9794
361.7	27.65	8.499	A	0.9794
346.5	28.86	0.0355	A	0.9794
324	30.86	0.8479	A	0.9794
322.4	31.02	6.423	A	0.9794
315.7	31.68	0.2394	A	0.9794
311.7	32.08	0.1084	A	0.9794
298.5	33.51	0.1444	A	0.9794
296.1	33.77	1.528	A	0.9794
285.4	35.04	0.081	A	0.9794
276.5	36.17	0.038	A	0.9794
267.4	37.4	3.024	A	0.9794
263	38.03	0.1627	A	0.9794
243.2	41.11	5.692	A	0.9794
235.5	42.46	2.168	A	0.9794
215.4	46.43	0.4641	A	0.9794
188.9	52.94	1.173	A	0.9794
175.6	56.96	0.2698	A	0.9794
174.1	57.44	3.307	A	0.9794
159.2	62.81	0.6741	A	0.9794
145.6	68.67	1.493	A	0.9794
139.8	71.52	0.3929	A	0.9794
130.9	76.38	0.019	A	0.9794
123.8	80.76	3.176	A	0.9794
119.7	83.56	0.9559	A	0.9794
88.81	112.6	0.9089	A	0.9794
84.56	118.3	0.7012	A	0.9794
76	131.6	0.9733	A	0.9794
66.46	150.5	0.0121	A	0.9794
64.56	154.9	0.1544	A	0.9794
47.89	208.8	0.7081	A	0.9794
42.96	232.8	0.0543	A	0.9794
24.42	409.4	0.0725	A	0.9794
19.25	519.3	0.2669	A	0.9794
12.09	827.3	0.0783	A	0.9794
9.113	1097	0.0229	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