NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3153	3.171	2.333	A	0.9595
3152	3.173	15.84	A	0.9595
3128	3.197	71.14	A	0.9595
3127	3.198	48.81	A	0.9595
3126	3.198	38.42	A	0.9595
3126	3.199	164	A	0.9595
3125	3.2	33.32	A	0.9595
3117	3.208	7.61	A	0.9595
3111	3.215	0.0561	A	0.9595
3110	3.215	6.186	A	0.9595
3108	3.217	3.334	A	0.9595
3107	3.218	0.5012	A	0.9595
3105	3.22	60.69	A	0.9595
3104	3.221	2.899	A	0.9595
3102	3.224	1.171	A	0.9595
3100	3.226	19.63	A	0.9595
3099	3.227	0.044	A	0.9595
3097	3.229	0.7661	A	0.9595
3088	3.238	34.04	A	0.9595
3087	3.239	25.53	A	0.9595
3087	3.239	47.79	A	0.9595
3080	3.246	11.43	A	0.9595
3080	3.247	13.3	A	0.9595
3075	3.252	0.6361	A	0.9595
3075	3.252	0.239	A	0.9595
3074	3.254	0.4127	A	0.9595
1585	6.31	0.1348	A	0.9523
1581	6.324	14.01	A	0.9523
1581	6.325	19.46	A	0.9523
1575	6.349	34.1	A	0.9523
1571	6.364	67.86	A	0.9523
1557	6.422	54.6	A	0.9523
1554	6.434	1646	A	0.9523
1552	6.442	338.1	A	0.9523
1548	6.46	1462	A	0.9523
1548	6.46	39.22	A	0.9523
1539	6.497	1036	A	0.9523
1537	6.505	6.462	A	0.9523
1530	6.537	244.4	A	0.9523
1528	6.544	0.187	A	0.9523
1521	6.573	48.09	A	0.9523
1521	6.574	41.96	A	0.9523
1498	6.674	16.97	A	0.9523
1487	6.726	106.9	A	0.9523
1482	6.75	4.022	A	0.9523
1473	6.791	40.47	A	0.9523
1470	6.803	73.59	A	0.9523
1468	6.814	12.18	A	0.9523
1466	6.822	176.2	A	0.9523
1460	6.852	10.08	A	0.9523
1452	6.885	17.19	A	0.9523
1448	6.906	0.0025	A	0.9523
1436	6.965	77.42	A	0.9523
1428	7.001	3.304	A	0.9523
1423	7.028	6.238	A	0.9523
1420	7.043	16.18	A	0.9523
1398	7.151	10.28	A	0.9523
1396	7.161	0.0127	A	0.9523
1383	7.231	2.719	A	0.9523
1371	7.292	83.34	A	0.9523
1365	7.325	181.2	A	0.9523
1361	7.35	0.4664	A	0.9523
1357	7.369	8.092	A	0.9523
1344	7.442	0.2604	A	0.9523
1341	7.46	4.367	A	0.9523
1339	7.469	0.2258	A	0.9523
1328	7.533	2.011	A	0.9523
1322	7.562	127	A	0.9523
1322	7.566	167.4	A	0.9523
1315	7.604	67.35	A	0.9523
1314	7.613	3.873	A	0.9523
1313	7.616	493.9	A	0.9523
1311	7.628	521.3	A	0.9523
1301	7.686	0.1324	A	0.9523
1299	7.697	38.71	A	0.9523
1292	7.738	31.51	A	0.9523
1283	7.793	9.077	A	0.9523
1277	7.828	141.2	A	0.9523
1273	7.856	18.45	A	0.9523
1273	7.856	6.469	A	0.9523
1267	7.893	33.57	A	0.9523
1251	7.994	367.9	A	0.9523
1250	8.003	52.94	A	0.9523
1249	8.009	612.6	A	0.9523
1239	8.068	185.1	A	0.9523
1239	8.071	0.3077	A	0.9523
1228	8.145	906.9	A	0.9523
1227	8.149	2411	A	0.9523
1207	8.288	144.9	A	0.9523
1205	8.301	0.0048	A	0.9523
1188	8.421	16.07	A	0.9523
1186	8.429	77.04	A	0.9523
1185	8.441	1.983	A	0.9523
1179	8.478	1.329	A	0.9523
1160	8.624	12.9	A	0.9523
1153	8.671	0.7464	A	0.9523
1150	8.694	2.255	A	0.9523
1118	8.942	0.7116	A	0.9523
1116	8.962	14.97	A	0.9523
1108	9.022	142.1	A	0.9523
1102	9.074	334.6	A	0.9523
1097	9.115	0.4095	A	0.9523
1083	9.236	45.95	A	0.9523
1080	9.257	31.33	A	0.9523
1071	9.334	17.59	A	0.9523
1062	9.415	36.41	A	0.9563
1057	9.459	0.5529	A	0.9563
1053	9.5	32.3	A	0.9563
1045	9.571	38.95	A	0.9563
1021	9.798	4.839	A	0.9563
1009	9.907	1.789	A	0.9563
997.9	10.02	0.0141	A	0.9563
997.4	10.03	2.642	A	0.9563
997.2	10.03	0.0884	A	0.9563
997.1	10.03	4.822	A	0.9563
993.5	10.07	41.17	A	0.9563
992.3	10.08	28.79	A	0.9563
980.5	10.2	0.1676	A	0.9563
980.4	10.2	0.0028	A	0.9563
968.9	10.32	28.93	A	0.9563
962.9	10.38	0.0068	A	0.9563
957.5	10.44	0.6296	A	0.9563
956.6	10.45	0.0045	A	0.9563
948	10.55	0.3177	A	0.9563
943.8	10.6	0.6492	A	0.9563
940.8	10.63	0	A	0.9563
901.1	11.1	0.0048	A	0.9563
897.8	11.14	0.3911	A	0.9563
879	11.38	2.561	A	0.9563
875.2	11.43	63.05	A	0.9563
865.2	11.56	0.136	A	0.9563
863.4	11.58	4.643	A	0.9563
862.6	11.59	101.2	A	0.9563
861.5	11.61	0.2129	A	0.9563
859.1	11.64	1.876	A	0.9563
852	11.74	37.79	A	0.9563
830.9	12.03	14.73	A	0.9563
830.5	12.04	10.98	A	0.9563
820.4	12.19	0.0448	A	0.9563
818.5	12.22	0.019	A	0.9563
812.8	12.3	48.89	A	0.9563
798	12.53	11.55	A	0.9563
797	12.55	21.18	A	0.9563
789	12.67	0.0001	A	0.9563
785.7	12.73	0.9384	A	0.9563
776.2	12.88	114.7	A	0.9563
770.5	12.98	0.0039	A	0.9563
766.6	13.04	78.26	A	0.9563
762.5	13.11	2.091	A	0.9563
755.8	13.23	124	A	0.9563
747.9	13.37	0.0087	A	0.9563
747.1	13.38	54.91	A	0.9563
743.6	13.45	0.0009	A	0.9563
738.2	13.55	0.1043	A	0.9563
731	13.68	59.34	A	0.9563
728.2	13.73	0.1146	A	0.9563
716.4	13.96	0.2376	A	0.9563
714.7	13.99	40.32	A	0.9563
701.7	14.25	0.0939	A	0.9563
698.1	14.32	18.44	A	0.9563
694.8	14.39	47.77	A	0.9563
688.5	14.53	0.1719	A	0.9563
686.1	14.58	9.794	A	0.9563
658.5	15.19	29.16	A	0.9563
653.5	15.3	13.5	A	0.9563
646	15.48	4.016	A	0.9563
641.6	15.59	50.64	A	0.9563
637.5	15.69	1.677	A	0.9563
635.9	15.72	85.35	A	0.9563
622.7	16.06	2.159	A	0.9563
622.5	16.06	2.292	A	0.9563
614.7	16.27	0.0104	A	0.9563
611.5	16.35	12.82	A	0.9563
601.4	16.63	0.013	A	0.9563
599	16.69	1.658	A	0.9563
576.8	17.34	4.841	A	0.9563
575	17.39	2.145	A	0.9563
574.8	17.4	1.374	A	0.9563
572.5	17.47	4.709	A	0.9563
548.9	18.22	0.5183	A	0.9563
536.2	18.65	0.0025	A	0.9563
533	18.76	0.1905	A	0.9563
523.8	19.09	5.661	A	0.9563
523.5	19.1	2.473	A	0.9563
504	19.84	1.961	A	0.9563
498.6	20.06	1.481	A	0.9563
483.4	20.69	12.07	A	0.9563
478.7	20.89	0.11	A	0.9563
469.4	21.3	2.087	A	0.9563
468.8	21.33	0.0866	A	0.9563
462.3	21.63	0.0211	A	0.9563
460.6	21.71	0.0259	A	0.9563
456.9	21.89	0.0137	A	0.9563
452.9	22.08	2.962	A	0.9563
436.6	22.91	7.774	A	0.9563
426.5	23.45	1.733	A	0.9563
421.9	23.7	0.552	A	0.9563
421.2	23.74	0.0074	A	0.9563
406.8	24.58	4.438	A	0.9563
385.9	25.91	0.334	A	0.9563
383	26.11	8.512	A	0.9563
375.2	26.65	17.69	A	0.9563
338.9	29.51	28.97	A	0.9563
324	30.87	0.0009	A	0.9563
318.3	31.42	0	A	0.9563
308.4	32.42	0.0406	A	0.9563
301.3	33.19	0.0018	A	0.9563
301	33.22	0.0314	A	0.9563
290.1	34.47	15.52	A	0.9563
288.6	34.65	0.0005	A	0.9563
283.5	35.28	0.7512	A	0.9563
266.1	37.58	0.7777	A	0.9563
257.7	38.8	0.1919	A	0.9563
242.1	41.3	15.9	A	0.9563
207.1	48.29	0.0479	A	0.9563
189.8	52.7	2.366	A	0.9563
168.6	59.32	0.011	A	0.9563
146.9	68.07	0.0061	A	0.9563
145.9	68.52	2.494	A	0.9563
137.2	72.88	0.4099	A	0.9563
114.6	87.29	0.0044	A	0.9563
108.1	92.49	0.0099	A	0.9563
100.7	99.3	3.953	A	0.9563
81.27	123	0.6198	A	0.9563
77.28	129.4	33.99	A	0.9563
70.87	141.1	0.0034	A	0.9563
66.6	150.1	0.8039	A	0.9563
63.7	157	0.4087	A	0.9563
52.93	188.9	3.386	A	0.9563
29.2	342.5	0.1321	A	0.9563
28.62	349.5	0.0027	A	0.9563
19.42	514.8	0.0949	A	0.9563
6.332	1579	0.0068	A	0.9563
4.116	2429	0.0155	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