NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3083	3.244	28.41	A	0.9595
3082	3.244	43.21	A	0.9595
3082	3.244	83.66	A	0.9595
3082	3.245	67.22	A	0.9595
3081	3.245	12.33	A	0.9595
3066	3.262	2.901	A	0.9595
3065	3.262	5.873	A	0.9595
3065	3.263	2.788	A	0.9595
3065	3.263	6.647	A	0.9595
3064	3.264	18.22	A	0.9595
3063	3.264	0.6731	A	0.9595
3063	3.265	28.71	A	0.9595
3062	3.265	29.62	A	0.9595
3061	3.267	4.461	A	0.9595
3061	3.267	21.11	A	0.9595
3061	3.267	3.521	A	0.9595
3060	3.268	0.1262	A	0.9595
3060	3.268	1.026	A	0.9595
3046	3.283	7.969	A	0.9595
3029	3.301	3.752	A	0.9595
1649	6.065	17.02	A	0.9523
1620	6.172	62.73	A	0.9523
1596	6.266	2.903	A	0.9523
1589	6.292	61.39	A	0.9523
1587	6.301	9.068	A	0.9523
1575	6.351	88.2	A	0.9523
1574	6.354	40.59	A	0.9523
1571	6.367	9.248	A	0.9523
1566	6.384	37.88	A	0.9523
1564	6.393	45.94	A	0.9523
1556	6.427	18.82	A	0.9523
1550	6.453	18.4	A	0.9523
1546	6.468	11.25	A	0.9523
1538	6.503	23.26	A	0.9523
1529	6.54	3.983	A	0.9523
1522	6.572	7.898	A	0.9523
1512	6.613	7.968	A	0.9523
1507	6.634	29.39	A	0.9523
1499	6.672	38.73	A	0.9523
1494	6.695	16.27	A	0.9523
1484	6.739	35.52	A	0.9523
1477	6.772	9.289	A	0.9523
1469	6.807	4.3	A	0.9523
1468	6.813	55.71	A	0.9523
1462	6.841	22.23	A	0.9523
1461	6.846	19.95	A	0.9523
1459	6.854	34.51	A	0.9523
1450	6.897	89.94	A	0.9523
1445	6.92	16.49	A	0.9523
1440	6.943	34.3	A	0.9523
1435	6.968	6.93	A	0.9523
1431	6.987	9.157	A	0.9523
1430	6.994	15.5	A	0.9523
1424	7.021	5.832	A	0.9523
1421	7.039	0.3653	A	0.9523
1417	7.058	14.9	A	0.9523
1411	7.088	11.11	A	0.9523
1407	7.108	13.5	A	0.9523
1399	7.147	1.281	A	0.9523
1397	7.156	3.654	A	0.9523
1392	7.183	4.264	A	0.9523
1391	7.188	2.565	A	0.9523
1385	7.222	13.9	A	0.9523
1377	7.26	2.156	A	0.9523
1375	7.274	5.647	A	0.9523
1372	7.288	11.49	A	0.9523
1368	7.309	0.3484	A	0.9523
1362	7.342	8.087	A	0.9523
1360	7.352	2.737	A	0.9523
1353	7.39	1.381	A	0.9523
1351	7.399	13.95	A	0.9523
1347	7.426	18.39	A	0.9523
1336	7.486	9.882	A	0.9523
1334	7.495	13.33	A	0.9523
1333	7.5	51.26	A	0.9523
1327	7.538	21.84	A	0.9523
1323	7.559	91.85	A	0.9523
1316	7.6	62.37	A	0.9523
1307	7.651	61.62	A	0.9523
1306	7.654	246.4	A	0.9523
1300	7.692	62.3	A	0.9523
1293	7.733	0.4112	A	0.9523
1281	7.804	78.14	A	0.9523
1273	7.858	59.61	A	0.9523
1272	7.864	30.32	A	0.9523
1268	7.884	26.7	A	0.9523
1262	7.925	109.4	A	0.9523
1259	7.943	8.936	A	0.9523
1253	7.981	70.16	A	0.9523
1244	8.041	34.44	A	0.9523
1243	8.047	25.81	A	0.9523
1216	8.224	1.308	A	0.9523
1210	8.264	20.97	A	0.9523
1207	8.284	3.591	A	0.9523
1194	8.376	48.52	A	0.9523
1191	8.397	5.594	A	0.9523
1181	8.464	82.74	A	0.9523
1177	8.493	36.85	A	0.9523
1172	8.535	76.89	A	0.9523
1165	8.587	25.1	A	0.9523
1161	8.617	35.75	A	0.9523
1153	8.675	7.083	A	0.9523
1150	8.693	20.99	A	0.9523
1142	8.756	4.037	A	0.9523
1137	8.797	0.857	A	0.9523
1126	8.878	2.055	A	0.9523
1126	8.885	13.81	A	0.9523
1097	9.116	3.478	A	0.9523
1084	9.226	1.031	A	0.9523
1074	9.313	29.77	A	0.9523
1056	9.468	17.1	A	0.9563
1045	9.569	17.46	A	0.9563
1031	9.697	3.302	A	0.9563
1016	9.847	15.61	A	0.9563
1010	9.899	0.5957	A	0.9563
1007	9.931	3.595	A	0.9563
990.5	10.1	2.269	A	0.9563
985.9	10.14	0.0001	A	0.9563
983.7	10.17	0.0078	A	0.9563
983.1	10.17	0.0203	A	0.9563
982.1	10.18	2.493	A	0.9563
981	10.19	0.0201	A	0.9563
977.3	10.23	9.873	A	0.9563
968.4	10.33	12.36	A	0.9563
962.7	10.39	0.201	A	0.9563
952.1	10.5	0.6677	A	0.9563
923	10.83	83.96	A	0.9563
919	10.88	5.061	A	0.9563
913.3	10.95	92.61	A	0.9563
907.3	11.02	0.2805	A	0.9563
900	11.11	11.44	A	0.9563
898	11.14	22.68	A	0.9563
897.1	11.15	1.887	A	0.9563
885.5	11.29	4.991	A	0.9563
878.7	11.38	0.6195	A	0.9563
875.8	11.42	0.6078	A	0.9563
865.5	11.55	2.992	A	0.9563
851.6	11.74	10.22	A	0.9563
846.7	11.81	4.391	A	0.9563
834.4	11.99	7.027	A	0.9563
831.6	12.03	0.0599	A	0.9563
819.2	12.21	4.282	A	0.9563
818.4	12.22	0.8371	A	0.9563
812.1	12.31	1.002	A	0.9563
807.5	12.38	6.264	A	0.9563
799.3	12.51	5.499	A	0.9563
794.3	12.59	3.332	A	0.9563
791.6	12.63	42.66	A	0.9563
788.9	12.68	0.2476	A	0.9563
781	12.8	4.776	A	0.9563
778.7	12.84	0.3115	A	0.9563
774.7	12.91	1.054	A	0.9563
772.2	12.95	3.831	A	0.9563
770.9	12.97	8.826	A	0.9563
769.8	12.99	0.4786	A	0.9563
764	13.09	1.5	A	0.9563
763.3	13.1	2.841	A	0.9563
759.5	13.17	9.153	A	0.9563
744.3	13.44	3.471	A	0.9563
740.1	13.51	0.1126	A	0.9563
738.5	13.54	0.1077	A	0.9563
729.3	13.71	0.2045	A	0.9563
714.8	13.99	0.21	A	0.9563
714.4	14	2.172	A	0.9563
706.4	14.16	1.089	A	0.9563
704.6	14.19	9.603	A	0.9563
699.2	14.3	0.5556	A	0.9563
689	14.51	0.6669	A	0.9563
686.4	14.57	0.5526	A	0.9563
684.8	14.6	0.7349	A	0.9563
677.9	14.75	1.307	A	0.9563
674.3	14.83	0.8336	A	0.9563
672.6	14.87	4.263	A	0.9563
656.4	15.24	1.913	A	0.9563
650.8	15.36	0.318	A	0.9563
643	15.55	0.2643	A	0.9563
640.3	15.62	0.4031	A	0.9563
636.4	15.71	0.0409	A	0.9563
628.8	15.9	2.333	A	0.9563
619.4	16.15	0.0083	A	0.9563
613.6	16.3	1.442	A	0.9563
606.4	16.49	0.5998	A	0.9563
602.4	16.6	9.246	A	0.9563
599.5	16.68	0.3552	A	0.9563
596.7	16.76	0.3733	A	0.9563
596	16.78	0.1998	A	0.9563
592.6	16.88	0.0415	A	0.9563
587.4	17.02	3.221	A	0.9563
582.1	17.18	0.4971	A	0.9563
568.1	17.6	0.21	A	0.9563
566.4	17.66	7.07	A	0.9563
559.1	17.89	10.84	A	0.9563
556.8	17.96	0.1135	A	0.9563
549.1	18.21	0.1777	A	0.9563
548	18.25	1.207	A	0.9563
542.6	18.43	0.0388	A	0.9563
542.3	18.44	0.2314	A	0.9563
533.3	18.75	0.5139	A	0.9563
525.7	19.02	0.6016	A	0.9563
513.6	19.47	0.0095	A	0.9563
512.1	19.53	2.802	A	0.9563
502	19.92	0.0221	A	0.9563
488.9	20.45	0.4715	A	0.9563
484.9	20.62	0.7694	A	0.9563
484.3	20.65	3.086	A	0.9563
480.3	20.82	0.0419	A	0.9563
472.7	21.15	0.6802	A	0.9563
452.7	22.09	0.0028	A	0.9563
433.8	23.05	1.538	A	0.9563
422.7	23.66	0.0122	A	0.9563
420.7	23.77	0.0994	A	0.9563
417.2	23.97	0.2993	A	0.9563
411.5	24.3	0.0632	A	0.9563
404	24.75	0.5156	A	0.9563
402.5	24.84	0.3681	A	0.9563
395.8	25.27	0.0108	A	0.9563
392.2	25.5	1.264	A	0.9563
378.5	26.42	1.099	A	0.9563
363.2	27.54	0.7998	A	0.9563
356.8	28.03	0.0608	A	0.9563
353.6	28.28	0.6294	A	0.9563
346.5	28.86	0.6663	A	0.9563
329.5	30.35	0.7896	A	0.9563
328.9	30.4	0.1554	A	0.9563
316.7	31.58	0.5339	A	0.9563
311	32.15	1.244	A	0.9563
310.7	32.18	0.3398	A	0.9563
300.5	33.28	0.0586	A	0.9563
292.4	34.21	0.0837	A	0.9563
267.8	37.34	0.0759	A	0.9563
265.5	37.67	0.0902	A	0.9563
259.3	38.56	8.876	A	0.9563
251.8	39.72	0.3867	A	0.9563
240.3	41.62	0.3852	A	0.9563
233.4	42.85	0.0551	A	0.9563
228.4	43.78	0.8009	A	0.9563
225.2	44.41	1.581	A	0.9563
217.6	45.95	2.455	A	0.9563
202.2	49.45	4.324	A	0.9563
182.6	54.75	0.1565	A	0.9563
180.9	55.28	0.5672	A	0.9563
165.4	60.47	0.9704	A	0.9563
154.9	64.57	1.61	A	0.9563
133.2	75.06	0.0002	A	0.9563
114.4	87.42	0.381	A	0.9563
111.8	89.43	0.2388	A	0.9563
86.17	116.1	0.0057	A	0.9563
78.39	127.6	0.0907	A	0.9563
66.43	150.5	0.0032	A	0.9563
42.25	236.7	0.2079	A	0.9563
38.53	259.6	0.0001	A	0.9563
13.58	736.6	3.71	A	0.9563

Vibrations

Note(s):

# becke3lyp/4-31G freq geom=check guess=check
# nofmm

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