NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3121	3.204	0.0084	A	0.9597
3121	3.204	49.84	B	0.9597
3102	3.224	0.2981	A	0.9597
3102	3.224	90.04	B	0.9597
3095	3.231	0.6118	A	0.9597
3095	3.231	146.5	B	0.9597
3087	3.24	3.724	B	0.9597
3086	3.24	0.6419	A	0.9597
3082	3.245	0.0404	A	0.9597
3081	3.245	17.43	B	0.9597
3079	3.248	25.99	B	0.9597
3078	3.248	0.147	A	0.9597
3075	3.253	0.2368	A	0.9597
3074	3.253	9.687	B	0.9597
3056	3.272	1.275	A	0.9597
3056	3.272	136	B	0.9597
3040	3.289	0.5842	A	0.9597
3040	3.29	261.7	B	0.9597
3039	3.291	0.003	A	0.9597
3039	3.291	25.73	B	0.9597
3038	3.292	91.23	B	0.9597
3037	3.292	1.428	A	0.9597
1604	6.236	0.9169	A	0.9691
1602	6.242	143.1	B	0.9691
1595	6.27	0.1811	A	0.9691
1585	6.308	0.2055	A	0.9691
1584	6.314	298.1	B	0.9691
1573	6.359	122.8	B	0.9691
1570	6.369	0.9065	A	0.9691
1569	6.373	490.9	B	0.9691
1562	6.401	0.3092	A	0.9691
1562	6.403	191.4	B	0.9691
1550	6.45	1.836	A	0.9691
1548	6.461	1397	B	0.9691
1526	6.552	592.3	B	0.9691
1518	6.586	0.0002	A	0.9691
1501	6.664	0.7409	A	0.9691
1496	6.686	215.9	B	0.9691
1484	6.737	0.0034	A	0.9691
1478	6.768	218.1	B	0.9691
1475	6.778	323.3	B	0.9691
1468	6.814	21.02	B	0.9691
1464	6.829	0.0111	A	0.9691
1457	6.861	0.033	A	0.9691
1449	6.904	34.15	B	0.9691
1440	6.945	4.183	A	0.9691
1431	6.988	155.6	B	0.9691
1424	7.025	0.6337	A	0.9691
1405	7.116	0.0665	A	0.9691
1385	7.22	2.314	A	0.9691
1383	7.233	6.625	B	0.9691
1380	7.245	35.28	B	0.9691
1371	7.295	0.1763	A	0.9691
1364	7.333	132.1	B	0.9691
1358	7.364	0.4999	A	0.9691
1354	7.385	164.9	B	0.9691
1350	7.407	0.0111	A	0.9691
1331	7.513	0.7702	A	0.9691
1329	7.523	51.83	B	0.9691
1322	7.564	0.1662	A	0.9691
1320	7.577	62.19	B	0.9691
1319	7.583	1.822	A	0.9691
1315	7.605	117.4	B	0.9691
1308	7.647	110.9	B	0.9691
1303	7.675	55.6	B	0.9691
1300	7.69	0.4508	A	0.9691
1279	7.819	2.424	A	0.9691
1274	7.848	670.1	B	0.9691
1262	7.925	1.395	A	0.9691
1256	7.963	0.0333	A	0.9691
1249	8.006	107.7	B	0.9691
1238	8.079	1151	B	0.9691
1237	8.086	0.2163	A	0.9691
1229	8.139	1679	B	0.9691
1208	8.278	0.0033	A	0.9691
1207	8.287	264	B	0.9691
1204	8.308	0.0547	A	0.9691
1194	8.373	184.6	B	0.9691
1175	8.508	0.2447	A	0.9691
1170	8.548	65.28	B	0.9691
1166	8.576	0.8105	A	0.9691
1158	8.635	14.26	B	0.9691
1151	8.69	0.2002	A	0.9691
1132	8.833	56.49	B	0.9691
1124	8.896	0.8519	A	0.9691
1107	9.037	73.67	B	0.9691
1103	9.07	90.5	B	0.9691
1102	9.074	0.0002	A	0.9691
1098	9.106	160.9	B	0.9691
1091	9.167	0.7735	A	0.9691
1088	9.192	21.09	B	0.9691
1079	9.264	10.55	A	0.9794
1071	9.336	0.2777	A	0.9794
1064	9.402	22.73	B	0.9794
1044	9.577	5.268	A	0.9794
1036	9.656	308.1	B	0.9794
1014	9.858	25.89	A	0.9794
995.6	10.04	140.9	B	0.9794
992.8	10.07	5.589	A	0.9794
986.7	10.13	53.42	B	0.9794
927.6	10.78	0.2	B	0.9794
927.5	10.78	0.1482	A	0.9794
913.9	10.94	0.6989	A	0.9794
913.3	10.95	1.699	B	0.9794
905.8	11.04	3.761	A	0.9794
903.1	11.07	0.1311	B	0.9794
901.9	11.09	0.5083	A	0.9794
891.4	11.22	22.06	B	0.9794
886.9	11.27	3.368	A	0.9794
886.1	11.29	0.2265	B	0.9794
854	11.71	2.947	A	0.9794
848.9	11.78	93.86	B	0.9794
839	11.92	1.051	B	0.9794
835.8	11.96	6.218	A	0.9794
829.2	12.06	5.755	A	0.9794
826.8	12.09	4.476	A	0.9794
823.2	12.15	5.593	B	0.9794
816.5	12.25	8.919	B	0.9794
812.4	12.31	6.064	A	0.9794
808.6	12.37	3.684	B	0.9794
799.3	12.51	27.08	B	0.9794
795.9	12.57	10.08	A	0.9794
780.7	12.81	18.81	A	0.9794
780	12.82	3.412	B	0.9794
774.1	12.92	0.2782	A	0.9794
768.7	13.01	0.2247	B	0.9794
767.7	13.03	81.23	B	0.9794
764.9	13.07	47.49	A	0.9794
739.7	13.52	93.33	A	0.9794
738.8	13.53	2.3	B	0.9794
737.1	13.57	21.47	A	0.9794
729.5	13.71	1.505	B	0.9794
726.6	13.76	22.38	A	0.9794
724.2	13.81	9.039	A	0.9794
719.9	13.89	4.766	B	0.9794
717.9	13.93	0.096	A	0.9794
716.5	13.96	0.4632	B	0.9794
712.2	14.04	0.7983	A	0.9794
693.9	14.41	1.085	B	0.9794
686.5	14.57	0.2485	B	0.9794
677.6	14.76	2.394	A	0.9794
677.4	14.76	1.605	A	0.9794
663.4	15.07	1.863	B	0.9794
659.3	15.17	2.53	B	0.9794
646.6	15.47	0.16	A	0.9794
638	15.68	23.42	B	0.9794
626.3	15.97	0.1528	A	0.9794
622.5	16.06	1.346	B	0.9794
610	16.39	15.89	B	0.9794
609.2	16.41	0.1965	A	0.9794
607.4	16.46	0.5279	A	0.9794
606.9	16.48	5.663	B	0.9794
594.7	16.82	0.1089	A	0.9794
576.1	17.36	2.682	B	0.9794
565	17.7	0.7856	B	0.9794
564	17.73	0.0259	A	0.9794
554.9	18.02	1.614	B	0.9794
550.3	18.17	0.0063	A	0.9794
547.5	18.27	0.6699	A	0.9794
535.1	18.69	0.6859	B	0.9794
535.1	18.69	0.509	A	0.9794
523.4	19.11	36.29	B	0.9794
510.2	19.6	6.556	B	0.9794
499	20.04	0.242	A	0.9794
488	20.49	0.0001	A	0.9794
485.8	20.59	34.84	B	0.9794
474.2	21.09	0.1702	B	0.9794
472.1	21.18	0.1287	A	0.9794
456.6	21.9	0.7803	A	0.9794
450.6	22.19	17.7	B	0.9794
443.6	22.54	0.4218	B	0.9794
434.7	23	2.913	A	0.9794
401.2	24.92	0.1572	A	0.9794
392	25.51	13.77	B	0.9794
382	26.18	0.7476	B	0.9794
379.6	26.34	0.0244	A	0.9794
346.8	28.84	0.2587	A	0.9794
341.2	29.31	1.259	B	0.9794
324.6	30.81	0.2826	B	0.9794
322.2	31.04	0.239	A	0.9794
313.8	31.86	4.058	B	0.9794
307.8	32.48	0.1929	A	0.9794
306	32.68	0.0482	B	0.9794
278.7	35.88	0.5445	A	0.9794
269.6	37.1	0.0007	A	0.9794
269.2	37.15	14.13	B	0.9794
244.1	40.96	1.097	B	0.9794
226.1	44.24	0.8429	A	0.9794
203.2	49.21	0.2025	A	0.9794
182.9	54.68	0.1829	A	0.9794
167.7	59.63	0.0108	A	0.9794
164.9	60.63	0.2326	B	0.9794
141.6	70.61	0.2227	B	0.9794
121.4	82.38	0.448	A	0.9794
115.9	86.31	0.5443	B	0.9794
109.4	91.4	0.0958	A	0.9794
104.8	95.41	0.4433	B	0.9794
87.16	114.7	0.0651	B	0.9794
72.93	137.1	0.4774	A	0.9794
55.04	181.7	0.0453	B	0.9794
51.18	195.4	0.1343	A	0.9794
15.27	654.9	0.0004	A	0.9794
14.26	701.4	0.0048	B	0.9794
8.856	1129	0.0056	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