NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3107	3.219	0.2004	A₁	0.9597
3107	3.219	178	B₁	0.9597
3101	3.225	121.9	B₂	0.9597
3101	3.225	0	A₂	0.9597
3100	3.226	0.4411	A₁	0.9597
3099	3.227	113.2	B₂	0.9597
3098	3.228	14.62	B₁	0.9597
3097	3.228	0	A₂	0.9597
3085	3.241	0.6018	A₁	0.9597
3085	3.242	0.0469	B₁	0.9597
3081	3.246	1.115	B₂	0.9597
3080	3.247	0.626	A₁	0.9597
3077	3.25	0	A₂	0.9597
3077	3.25	1.783	B₁	0.9597
3071	3.256	0.3329	B₂	0.9597
3071	3.256	0	A₂	0.9597
3048	3.281	0.6022	A₁	0.9597
3048	3.281	95.84	B₂	0.9597
3042	3.287	0.9104	A₁	0.9597
3042	3.287	268.2	B₁	0.9597
3042	3.287	58.16	B₂	0.9597
3042	3.287	0	A₂	0.9597
1612	6.205	0.0157	A₁	0.9691
1602	6.244	15.95	B₁	0.9691
1599	6.254	0.149	A₁	0.9691
1595	6.271	251.7	B₂	0.9691
1587	6.303	283.1	B₂	0.9691
1587	6.303	0.0064	A₁	0.9691
1584	6.313	0	A₂	0.9691
1577	6.34	82.71	B₂	0.9691
1576	6.343	25.4	B₁	0.9691
1576	6.343	0.5552	A₁	0.9691
1576	6.346	0	A₂	0.9691
1555	6.432	91.81	B₂	0.9691
1551	6.446	1591	B₁	0.9691
1539	6.497	0	A₂	0.9691
1536	6.512	7.242	B₁	0.9691
1535	6.515	35.73	B₂	0.9691
1532	6.526	0	A₂	0.9691
1514	6.607	0.0348	A₁	0.9691
1502	6.66	0	A₂	0.9691
1502	6.66	94.85	B₁	0.9691
1501	6.664	0.1265	A₁	0.9691
1481	6.75	0	A₂	0.9691
1481	6.751	1.563	B₂	0.9691
1472	6.792	166.5	B₁	0.9691
1463	6.835	0	A₂	0.9691
1457	6.862	49.74	B₂	0.9691
1442	6.934	0.1855	A₁	0.9691
1441	6.941	0.037	B₁	0.9691
1438	6.955	0	A₂	0.9691
1437	6.961	5.947	B₁	0.9691
1412	7.082	25.71	B₂	0.9691
1408	7.104	0.2723	A₁	0.9691
1405	7.117	79.33	B₂	0.9691
1398	7.154	4.65	B₁	0.9691
1397	7.157	0	A₂	0.9691
1392	7.182	0	A₂	0.9691
1389	7.2	0.2678	A₁	0.9691
1376	7.266	0.0649	A₁	0.9691
1367	7.318	26.48	B₂	0.9691
1366	7.321	0	A₂	0.9691
1361	7.345	37.5	B₁	0.9691
1352	7.398	110	B₂	0.9691
1343	7.448	0.079	A₁	0.9691
1339	7.469	0	A₂	0.9691
1337	7.481	0.3597	A₁	0.9691
1335	7.489	18	B₁	0.9691
1335	7.493	9.652	B₂	0.9691
1326	7.544	0.134	A₁	0.9691
1324	7.552	0.1264	B₁	0.9691
1319	7.58	22.91	B₁	0.9691
1318	7.584	263.5	B₂	0.9691
1314	7.612	0	A₂	0.9691
1310	7.632	0.1707	A₁	0.9691
1299	7.701	547.8	B₁	0.9691
1298	7.705	0	A₂	0.9691
1290	7.75	100.6	B₂	0.9691
1287	7.768	0.0441	A₁	0.9691
1269	7.877	468.4	B₂	0.9691
1260	7.937	0.0314	A₁	0.9691
1255	7.968	705.4	B₁	0.9691
1253	7.978	0	A₂	0.9691
1243	8.047	216.4	B₁	0.9691
1235	8.098	0	A₁	0.9691
1228	8.141	68.37	B₁	0.9691
1220	8.198	0	A₂	0.9691
1216	8.225	0.0002	A₁	0.9691
1214	8.238	55.37	B₂	0.9691
1213	8.247	1065	B₁	0.9691
1210	8.267	0	A₂	0.9691
1197	8.354	41.46	B₁	0.9691
1195	8.367	0	A₂	0.9691
1183	8.454	0	A₂	0.9691
1172	8.535	8.593	B₂	0.9691
1161	8.615	16.78	B₁	0.9691
1160	8.619	0.0033	A₁	0.9691
1152	8.678	0	A₂	0.9691
1137	8.798	0.0066	A₁	0.9691
1134	8.816	8.454	B₁	0.9691
1125	8.891	48.54	B₂	0.9691
1118	8.941	5.567	B₂	0.9691
1107	9.033	5.517	B₁	0.9691
1095	9.135	0	A₂	0.9691
1092	9.156	0.2823	A₁	0.9691
1090	9.172	4.449	B₂	0.9691
1080	9.258	270.2	B₁	0.9691
1080	9.262	0.0043	A₁	0.9691
1078	9.273	0	A₂	0.9691
1074	9.309	0.0048	A₁	0.9794
1060	9.437	3.852	B₂	0.9794
1001	9.989	0.0217	A₁	0.9794
996.1	10.04	13.4	B₂	0.9794
983	10.17	4.322	B₂	0.9794
975.9	10.25	19.75	B₁	0.9794
934.7	10.7	0	A₂	0.9794
921.8	10.85	0.0077	A₁	0.9794
919.4	10.88	0.1435	B₂	0.9794
917.3	10.9	0	A₂	0.9794
917	10.91	1.155	A₁	0.9794
913.4	10.95	2.263	B₁	0.9794
906.2	11.03	0.6435	B₂	0.9794
904.4	11.06	0.1839	A₁	0.9794
875.9	11.42	0	A₂	0.9794
874.4	11.44	0.1268	B₂	0.9794
873.5	11.45	3.322	B₂	0.9794
871.1	11.48	0.1632	A₁	0.9794
865.8	11.55	0	A₂	0.9794
862.2	11.6	2.283	B₁	0.9794
859.6	11.63	0	A₂	0.9794
850.5	11.76	28.09	B₁	0.9794
831.8	12.02	115.8	B₁	0.9794
825.8	12.11	0.1372	A₁	0.9794
824.9	12.12	6.436	B₁	0.9794
815.6	12.26	0	A₂	0.9794
815.3	12.27	1.449	B₂	0.9794
810.1	12.34	0	A₂	0.9794
804	12.44	0	A₂	0.9794
800.7	12.49	20.77	B₂	0.9794
797	12.55	4.598	B₂	0.9794
792.6	12.62	0.002	A₁	0.9794
773.5	12.93	0	A₂	0.9794
773.5	12.93	6.43	B₁	0.9794
772.6	12.94	0.9648	A₁	0.9794
770.2	12.98	8.82	A₁	0.9794
768.5	13.01	0.0005	B₁	0.9794
764.6	13.08	0.8035	B₂	0.9794
760.8	13.14	221	A₁	0.9794
741.5	13.49	0.025	B₂	0.9794
724.4	13.8	0.0158	B₂	0.9794
720.4	13.88	13.56	A₁	0.9794
719.3	13.9	0	A₂	0.9794
716.5	13.96	6.268	B₁	0.9794
714.7	13.99	13.81	B₁	0.9794
712.9	14.03	0.8254	B₂	0.9794
705.3	14.18	5.592	A₁	0.9794
704.4	14.2	5.846	B₂	0.9794
702.5	14.24	0	A₂	0.9794
698.5	14.32	0	A₂	0.9794
697.1	14.34	2.384	B₂	0.9794
694.4	14.4	0.013	A₁	0.9794
669.8	14.93	0.1488	B₁	0.9794
655	15.27	58.84	B₁	0.9794
649.4	15.4	0.0063	A₁	0.9794
649.1	15.41	0	A₂	0.9794
641.3	15.59	0.0101	A₁	0.9794
635.5	15.74	2.229	B₂	0.9794
635	15.75	1.932	B₁	0.9794
628.9	15.9	0	A₂	0.9794
622.1	16.07	2.537	B₂	0.9794
614	16.29	8.709	B₂	0.9794
613.3	16.3	0.2386	A₁	0.9794
612.2	16.33	0	A₂	0.9794
607.8	16.45	13.82	B₁	0.9794
603.5	16.57	1.013	B₂	0.9794
601.8	16.62	0.0183	A₁	0.9794
587.9	17.01	0	A₂	0.9794
586.7	17.04	4.115	B₁	0.9794
585.7	17.07	0.0046	A₁	0.9794
573.7	17.43	0	A₂	0.9794
564.4	17.72	21.29	B₁	0.9794
561.3	17.82	0.2615	B₂	0.9794
557.6	17.93	0	A₂	0.9794
554.3	18.04	0.2544	B₂	0.9794
548.2	18.24	0.0963	A₁	0.9794
539.3	18.54	0.0011	A₁	0.9794
538.3	18.58	0.0151	B₁	0.9794
535.8	18.66	0.8351	A₁	0.9794
535.3	18.68	0.3006	B₂	0.9794
531	18.83	0	A₂	0.9794
526.2	19	0.8799	B₂	0.9794
521	19.2	0.5176	B₁	0.9794
503.7	19.85	0	A₂	0.9794
490.6	20.38	1.041	B₂	0.9794
487.5	20.51	1.284	B₂	0.9794
476.7	20.98	0	A₂	0.9794
475.6	21.02	0.9766	B₁	0.9794
469.5	21.3	0.1072	B₁	0.9794
468.7	21.33	1.151	A₁	0.9794
466.9	21.42	0	A₂	0.9794
423	23.64	0.0803	A₁	0.9794
416.4	24.02	0.0469	B₂	0.9794
409.7	24.41	0.0255	B₂	0.9794
389	25.71	0	A₂	0.9794
386.8	25.86	0.1421	B₁	0.9794
371.7	26.9	0.1257	A₁	0.9794
363.2	27.54	0	A₂	0.9794
362.5	27.58	16.48	B₁	0.9794
357.7	27.96	0.6446	B₂	0.9794
333.8	29.96	0.1052	A₁	0.9794
327.6	30.53	6.627	B₂	0.9794
327.6	30.53	0	A₂	0.9794
326.6	30.62	3.807	B₁	0.9794
322	31.05	0.0025	A₁	0.9794
311.7	32.09	0	A₂	0.9794
287	34.84	13.74	B₂	0.9794
284.9	35.1	0.4855	B₁	0.9794
280.4	35.67	0.0022	A₁	0.9794
276.6	36.16	1.689	A₁	0.9794
271.7	36.81	2.965	B₂	0.9794
251.8	39.71	0.1555	B₂	0.9794
224.1	44.61	0.0517	A₁	0.9794
219.8	45.5	0	A₂	0.9794
206	48.55	0	A₂	0.9794
195.3	51.2	0.8448	A₁	0.9794
194.2	51.49	0.0105	B₁	0.9794
175	57.13	0.1181	B₁	0.9794
132.7	75.39	0	A₂	0.9794
131.4	76.11	0.1689	B₁	0.9794
122.3	81.8	0.3723	B₂	0.9794
113.8	87.87	0	A₂	0.9794
112.9	88.59	0.0008	B₁	0.9794
111.7	89.52	0.2119	A₁	0.9794
100.6	99.4	0.1008	B₂	0.9794
68.37	146.3	0.7322	A₁	0.9794
34.23	292.2	0.0029	A₁	0.9794
27.17	368.1	0.0087	B₁	0.9794
25.98	385	0.0587	B₂	0.9794
15.26	655.1	0.0048	A₁	0.9794
8.474	1180	0	A₂	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