NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3140	3.184	0.9723	A	0.9595
3138	3.187	31.75	A	0.9595
3119	3.206	46.97	A	0.9595
3118	3.207	56.77	A	0.9595
3115	3.21	33.71	A	0.9595
3114	3.212	52.61	A	0.9595
3113	3.212	49.93	A	0.9595
3111	3.214	5.765	A	0.9595
3110	3.216	2.248	A	0.9595
3102	3.223	25.83	A	0.9595
3101	3.225	10.51	A	0.9595
3099	3.227	7.721	A	0.9595
3098	3.228	7.572	A	0.9595
3096	3.23	3.909	A	0.9595
3094	3.232	1.383	A	0.9595
3093	3.233	4.161	A	0.9595
3091	3.235	5.263	A	0.9595
3089	3.237	0.218	A	0.9595
3085	3.241	8.146	A	0.9595
3082	3.245	12.68	A	0.9595
3075	3.252	52.04	A	0.9595
3074	3.253	59.76	A	0.9595
3064	3.264	15.4	A	0.9595
3063	3.264	34.5	A	0.9595
3063	3.264	16.66	A	0.9595
3063	3.264	18.73	A	0.9595
3059	3.269	0.973	A	0.9595
3059	3.269	0.5893	A	0.9595
1590	6.288	0.3657	A	0.9523
1589	6.294	0.4634	A	0.9523
1587	6.3	0.3647	A	0.9523
1583	6.316	1.092	A	0.9523
1579	6.331	3.319	A	0.9523
1578	6.339	4.383	A	0.9523
1577	6.341	13.53	A	0.9523
1576	6.345	14.82	A	0.9523
1573	6.355	3.412	A	0.9523
1568	6.376	4.628	A	0.9523
1568	6.379	6.854	A	0.9523
1564	6.394	0.5464	A	0.9523
1560	6.409	5.904	A	0.9523
1560	6.412	1.095	A	0.9523
1554	6.436	0.8389	A	0.9523
1544	6.478	1.544	A	0.9523
1539	6.5	15.35	A	0.9523
1532	6.527	9.572	A	0.9523
1522	6.572	0.2172	A	0.9523
1502	6.656	2.461	A	0.9523
1486	6.73	2.389	A	0.9523
1485	6.734	0.8267	A	0.9523
1482	6.746	5.687	A	0.9523
1482	6.748	6.45	A	0.9523
1474	6.786	14.92	A	0.9523
1465	6.826	13.5	A	0.9523
1464	6.833	6.797	A	0.9523
1460	6.848	1.522	A	0.9523
1455	6.873	7.526	A	0.9523
1447	6.912	5.96	A	0.9523
1434	6.971	64.25	A	0.9523
1424	7.024	145.3	A	0.9523
1421	7.036	31.28	A	0.9523
1418	7.05	7.913	A	0.9523
1396	7.162	0.8289	A	0.9523
1392	7.183	7.538	A	0.9523
1384	7.227	0.3993	A	0.9523
1379	7.253	0.788	A	0.9523
1365	7.325	13.91	A	0.9523
1346	7.428	6.119	A	0.9523
1345	7.433	2.641	A	0.9523
1338	7.474	0.7471	A	0.9523
1337	7.481	0.4852	A	0.9523
1333	7.5	0.2364	A	0.9523
1331	7.51	5.287	A	0.9523
1326	7.54	1.766	A	0.9523
1322	7.564	1.038	A	0.9523
1317	7.592	1.153	A	0.9523
1317	7.593	0.5461	A	0.9523
1313	7.616	2.161	A	0.9523
1309	7.642	0.4071	A	0.9523
1301	7.687	0.7006	A	0.9523
1297	7.709	1.068	A	0.9523
1295	7.724	0.9767	A	0.9523
1292	7.74	0.6807	A	0.9523
1287	7.769	4.472	A	0.9523
1284	7.786	1.583	A	0.9523
1281	7.809	1.882	A	0.9523
1272	7.863	6.14	A	0.9523
1268	7.888	0.9909	A	0.9523
1262	7.927	1.858	A	0.9523
1256	7.96	6.676	A	0.9523
1253	7.978	8.189	A	0.9523
1252	7.988	0.5343	A	0.9523
1248	8.014	2.968	A	0.9523
1242	8.049	0.4401	A	0.9523
1241	8.055	2.857	A	0.9523
1229	8.137	7.097	A	0.9523
1225	8.162	1.018	A	0.9523
1218	8.211	1.949	A	0.9523
1205	8.299	0.2359	A	0.9523
1202	8.323	1.008	A	0.9523
1200	8.331	1.173	A	0.9523
1190	8.406	0.0156	A	0.9523
1181	8.466	3.685	A	0.9523
1179	8.483	3.786	A	0.9523
1173	8.522	0.2203	A	0.9523
1151	8.686	0.5584	A	0.9523
1147	8.72	0.1688	A	0.9523
1127	8.87	0.358	A	0.9523
1118	8.946	5.478	A	0.9523
1115	8.966	2.513	A	0.9523
1107	9.031	1.747	A	0.9523
1106	9.042	2.3	A	0.9523
1101	9.087	1.178	A	0.9523
1091	9.169	1.301	A	0.9523
1089	9.186	0.9361	A	0.9523
1077	9.288	0.0609	A	0.9523
1063	9.408	0.5356	A	0.9523
1062	9.413	0.366	A	0.9563
1057	9.464	5.375	A	0.9563
1047	9.549	2.662	A	0.9563
1043	9.591	0.0982	A	0.9563
1017	9.837	1.896	A	0.9563
1010	9.897	2.187	A	0.9563
998.8	10.01	0.0999	A	0.9563
997.1	10.03	0.3412	A	0.9563
996.1	10.04	1.111	A	0.9563
982.5	10.18	0.0033	A	0.9563
982.3	10.18	0.0089	A	0.9563
969.5	10.31	0.0026	A	0.9563
967.7	10.33	1.165	A	0.9563
967	10.34	0.5581	A	0.9563
966.8	10.34	0.064	A	0.9563
952.8	10.5	1.019	A	0.9563
950.5	10.52	0.0836	A	0.9563
941.7	10.62	0.0027	A	0.9563
938.3	10.66	0.2196	A	0.9563
936.2	10.68	0.2828	A	0.9563
928.4	10.77	0.4576	A	0.9563
895.1	11.17	0.7682	A	0.9563
889.7	11.24	0.2257	A	0.9563
886.3	11.28	1.125	A	0.9563
884.6	11.3	0.334	A	0.9563
883.1	11.32	0.2897	A	0.9563
880.9	11.35	2.516	A	0.9563
864.7	11.57	0.2291	A	0.9563
861.3	11.61	1.668	A	0.9563
857.5	11.66	0.0142	A	0.9563
856.8	11.67	0.0236	A	0.9563
848	11.79	27.18	A	0.9563
822.7	12.16	3.24	A	0.9563
820.5	12.19	1.8	A	0.9563
817.2	12.24	0.1304	A	0.9563
817	12.24	0.6547	A	0.9563
815.6	12.26	5.184	A	0.9563
813	12.3	7.709	A	0.9563
808.3	12.37	2.533	A	0.9563
794.8	12.58	97.48	A	0.9563
794	12.59	38.74	A	0.9563
787.2	12.7	6.112	A	0.9563
782.3	12.78	0.8236	A	0.9563
779.3	12.83	14.81	A	0.9563
777.4	12.86	0.0772	A	0.9563
771.6	12.96	0.2876	A	0.9563
764.3	13.08	0.1475	A	0.9563
758.6	13.18	1.829	A	0.9563
753.3	13.28	16.33	A	0.9563
753.2	13.28	98.79	A	0.9563
752.1	13.3	83.76	A	0.9563
740	13.51	0.2555	A	0.9563
738.2	13.55	0.4272	A	0.9563
733.9	13.63	3.544	A	0.9563
720.8	13.87	0.6157	A	0.9563
713.2	14.02	1.705	A	0.9563
704.5	14.2	0.3438	A	0.9563
701.6	14.25	0.1682	A	0.9563
696.9	14.35	7.271	A	0.9563
695.5	14.38	0.6063	A	0.9563
692.3	14.45	0.3478	A	0.9563
688.3	14.53	0.1668	A	0.9563
670.8	14.91	1.452	A	0.9563
659.6	15.16	0.6489	A	0.9563
651.9	15.34	2.834	A	0.9563
649.4	15.4	0.0223	A	0.9563
642.5	15.56	0.6882	A	0.9563
639.2	15.65	0.6108	A	0.9563
634.1	15.77	9.291	A	0.9563
630.1	15.87	1.781	A	0.9563
623.4	16.04	3.308	A	0.9563
617.4	16.2	0.8292	A	0.9563
615.2	16.26	0.0526	A	0.9563
606.5	16.49	1.132	A	0.9563
604.9	16.53	0.3736	A	0.9563
591.6	16.9	0.0772	A	0.9563
588.8	16.98	4.2	A	0.9563
578.9	17.27	0.1769	A	0.9563
570	17.54	6.529	A	0.9563
565.1	17.7	0.8115	A	0.9563
558.5	17.91	15.06	A	0.9563
550.5	18.16	0.0344	A	0.9563
536.3	18.65	0.4447	A	0.9563
531.1	18.83	10.33	A	0.9563
529.6	18.88	0.1967	A	0.9563
520.2	19.22	7.269	A	0.9563
506.1	19.76	0.4137	A	0.9563
497.9	20.08	0.1243	A	0.9563
491.7	20.34	3.475	A	0.9563
488	20.49	0.2573	A	0.9563
486.6	20.55	1.476	A	0.9563
480.6	20.81	0.4113	A	0.9563
473.5	21.12	0.497	A	0.9563
455.9	21.93	0.1043	A	0.9563
449.5	22.25	1.513	A	0.9563
446.9	22.38	1.349	A	0.9563
442.7	22.59	0.3619	A	0.9563
427.2	23.41	0.1709	A	0.9563
425.9	23.48	0.1247	A	0.9563
415.7	24.06	0.2645	A	0.9563
410.6	24.35	1.679	A	0.9563
408.8	24.46	1.436	A	0.9563
400.8	24.95	0.6285	A	0.9563
389.6	25.67	0.3004	A	0.9563
382	26.18	0.1738	A	0.9563
358.7	27.88	0.0739	A	0.9563
350.2	28.56	0.0292	A	0.9563
346.8	28.83	0.2736	A	0.9563
335.7	29.79	0.0215	A	0.9563
325.3	30.74	0.0069	A	0.9563
315.4	31.71	0.0084	A	0.9563
312.2	32.03	0.2795	A	0.9563
295.3	33.86	0.3924	A	0.9563
292.6	34.18	0.2391	A	0.9563
285.2	35.06	0.1684	A	0.9563
273.2	36.6	0.147	A	0.9563
263.1	38	0.2685	A	0.9563
256.9	38.92	0.0031	A	0.9563
236.5	42.28	0.1459	A	0.9563
212	47.17	0.9801	A	0.9563
203.9	49.03	0.2061	A	0.9563
186.6	53.6	0.1422	A	0.9563
172.1	58.1	0.0457	A	0.9563
138.1	72.4	0.0587	A	0.9563
135.5	73.78	0.1006	A	0.9563
127.7	78.28	0.041	A	0.9563
123.5	80.96	1.609	A	0.9563
121.8	82.07	0.2839	A	0.9563
114.1	87.67	0.2343	A	0.9563
111.6	89.58	0.8396	A	0.9563
105.3	94.94	1.681	A	0.9563
73.42	136.2	0.119	A	0.9563
69.51	143.9	0.0085	A	0.9563
65.95	151.6	0.3511	A	0.9563
46.64	214.4	0.0322	A	0.9563
38.03	262.9	0.0129	A	0.9563
32.48	307.9	0.0594	A	0.9563
18.65	536.3	0.0224	A	0.9563
12.81	780.7	0.0016	A	0.9563
9.901	1010	0.0014	A	0.9563
4.331	2309	0.0038	A	0.9563

Vibrations

Note(s):

# b3lyp/4-31G freq guess=check geom=check int=grid=ultrafine
# pop=re gfprint

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