NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3122	3.203	7.334	B₂	0.9597
3122	3.203	12.83	A₁	0.9597
3104	3.221	0.0063	A₁	0.9597
3104	3.221	0.427	B₂	0.9597
3091	3.235	5.332	A₁	0.9597
3091	3.235	25.95	B₂	0.9597
3091	3.236	3.152	A₁	0.9597
3091	3.236	6.632	B₂	0.9597
3082	3.245	1.381	A₁	0.9597
3081	3.245	8.119	B₂	0.9597
3080	3.247	2.45	A₁	0.9597
3078	3.249	0.0301	A₁	0.9597
3078	3.249	0.1705	B₂	0.9597
3078	3.249	0.2443	B₂	0.9597
3077	3.25	0.0261	A₁	0.9597
3077	3.25	0.1402	B₂	0.9597
3073	3.254	0.7625	A₁	0.9597
3073	3.254	4.025	B₂	0.9597
3071	3.256	1.32	A₁	0.9597
3069	3.259	0.0934	B₂	0.9597
1617	6.186	0.0026	A₁	0.9691
1612	6.203	129.5	A₁	0.9691
1612	6.204	0.5454	B₂	0.9691
1594	6.275	360.1	A₁	0.9691
1593	6.277	217.6	B₂	0.9691
1592	6.281	276.3	B₂	0.9691
1589	6.295	68.22	A₁	0.9691
1582	6.323	679	A₁	0.9691
1581	6.327	0.5742	B₂	0.9691
1569	6.374	219.5	A₁	0.9691
1565	6.391	8.059	B₂	0.9691
1555	6.431	89.83	A₁	0.9691
1550	6.452	17.04	B₂	0.9691
1540	6.495	0.1461	A₁	0.9691
1534	6.519	59.47	B₂	0.9691
1525	6.559	101.9	B₂	0.9691
1524	6.56	17.09	A₁	0.9691
1520	6.578	29.13	A₁	0.9691
1509	6.626	126.4	B₂	0.9691
1501	6.661	26.96	A₁	0.9691
1494	6.692	71.23	A₁	0.9691
1485	6.735	29.66	B₂	0.9691
1479	6.761	6.328	A₁	0.9691
1479	6.763	20.64	B₂	0.9691
1469	6.807	2.944	B₂	0.9691
1465	6.827	96.29	A₁	0.9691
1457	6.862	80.57	B₂	0.9691
1451	6.893	27.29	A₁	0.9691
1449	6.9	5.473	B₂	0.9691
1441	6.94	12.42	A₁	0.9691
1437	6.958	91.94	B₂	0.9691
1434	6.975	22.11	A₁	0.9691
1425	7.018	72.29	B₂	0.9691
1423	7.029	22.82	A₁	0.9691
1421	7.036	11.39	B₂	0.9691
1418	7.054	1.977	B₂	0.9691
1408	7.1	44.57	A₁	0.9691
1404	7.121	2.212	B₂	0.9691
1403	7.128	0.1867	A₁	0.9691
1399	7.146	1.611	B₂	0.9691
1394	7.173	0.8856	A₁	0.9691
1388	7.205	0.0349	A₁	0.9691
1388	7.206	46.6	B₂	0.9691
1381	7.239	5.451	A₁	0.9691
1375	7.275	84.23	A₁	0.9691
1373	7.282	14.13	B₂	0.9691
1363	7.339	4.082	B₂	0.9691
1361	7.348	18.16	A₁	0.9691
1358	7.364	165.4	B₂	0.9691
1352	7.397	68.4	A₁	0.9691
1344	7.44	268.6	A₁	0.9691
1343	7.444	3.252	B₂	0.9691
1327	7.533	180.1	B₂	0.9691
1326	7.543	158.7	A₁	0.9691
1322	7.564	57.3	B₂	0.9691
1321	7.572	440.5	B₂	0.9691
1319	7.582	36.59	A₁	0.9691
1298	7.704	45.54	A₁	0.9691
1298	7.704	92.31	B₂	0.9691
1288	7.763	5.946	A₁	0.9691
1276	7.836	0.0029	B₂	0.9691
1271	7.865	2.869	A₁	0.9691
1269	7.878	206.2	B₂	0.9691
1263	7.918	3.559	B₂	0.9691
1252	7.989	139.9	A₁	0.9691
1247	8.017	32.69	B₂	0.9691
1237	8.082	92.97	A₁	0.9691
1230	8.131	1.427	A₁	0.9691
1219	8.2	15.64	B₂	0.9691
1213	8.246	18.92	A₁	0.9691
1212	8.248	451.1	B₂	0.9691
1198	8.347	2.164	A₁	0.9691
1193	8.385	104.5	B₂	0.9691
1185	8.44	49.13	A₁	0.9691
1184	8.444	32.73	B₂	0.9691
1170	8.544	27.76	B₂	0.9691
1167	8.568	3.252	A₁	0.9691
1155	8.662	44.05	B₂	0.9691
1152	8.68	0.0038	A₁	0.9691
1146	8.725	1.015	B₂	0.9691
1144	8.741	0.0037	A₁	0.9691
1127	8.87	0.3528	A₁	0.9691
1126	8.881	29.03	B₂	0.9691
1099	9.101	2.246	A₁	0.9691
1098	9.11	42.75	B₂	0.9691
1080	9.256	390	B₂	0.9794
1068	9.366	13.45	A₁	0.9794
1048	9.545	7.431	A₁	0.9794
1028	9.731	389.5	B₂	0.9794
1023	9.771	4.456	A₁	0.9794
1021	9.796	4.556	B₂	0.9794
1009	9.914	1.935	B₂	0.9794
987.2	10.13	8.511	A₁	0.9794
983.9	10.16	0.0686	B₁	0.9794
983.5	10.17	0	A₂	0.9794
979.3	10.21	0.4971	B₁	0.9794
977.9	10.23	0.7931	B₁	0.9794
977	10.24	0	A₂	0.9794
963.8	10.38	0	A₂	0.9794
956.4	10.46	3.418	B₁	0.9794
947.8	10.55	0	A₂	0.9794
943.4	10.6	47.02	B₁	0.9794
925.2	10.81	6.165	A₁	0.9794
922.1	10.84	65.8	B₂	0.9794
912.6	10.96	0	A₂	0.9794
908.9	11	68.58	B₁	0.9794
900.6	11.1	0.6687	B₂	0.9794
899.3	11.12	0.2856	A₁	0.9794
894.3	11.18	0	A₂	0.9794
860.4	11.62	0.6178	A₁	0.9794
854.4	11.7	90.34	B₁	0.9794
851.9	11.74	0	A₂	0.9794
846.7	11.81	9.203	B₁	0.9794
844.5	11.84	0.1492	A₁	0.9794
833.4	12	60.71	B₂	0.9794
819.5	12.2	26.45	B₁	0.9794
815.9	12.26	0	A₂	0.9794
813.5	12.29	1.38	A₁	0.9794
810.8	12.33	0.0734	B₂	0.9794
808.2	12.37	0	A₂	0.9794
800.9	12.49	2.337	B₂	0.9794
797.9	12.53	6.789	B₁	0.9794
795.7	12.57	0	A₂	0.9794
784.2	12.75	1.183	A₁	0.9794
761.9	13.12	13.13	B₂	0.9794
748.1	13.37	0.2433	A₁	0.9794
746.5	13.4	0.5567	B₁	0.9794
745.1	13.42	0	A₂	0.9794
734.9	13.61	0.0585	B₁	0.9794
734.7	13.61	0	A₂	0.9794
728.1	13.73	4.233	B₁	0.9794
720.6	13.88	8.85	B₂	0.9794
705.9	14.17	5.607	B₁	0.9794
705.5	14.18	9.668	B₂	0.9794
703	14.22	0	A₂	0.9794
693.5	14.42	0	A₂	0.9794
689.4	14.51	1.847	A₁	0.9794
686.1	14.58	3.401	B₂	0.9794
682	14.66	0.0165	B₁	0.9794
678.1	14.75	1.004	A₁	0.9794
663.5	15.07	0	A₂	0.9794
661.6	15.12	0.0003	B₂	0.9794
656.8	15.22	0.0805	A₁	0.9794
642	15.58	4.989	B₁	0.9794
630.2	15.87	0.2462	A₁	0.9794
623.3	16.04	0	A₂	0.9794
619.6	16.14	0.6955	B₂	0.9794
617.5	16.19	0.0005	B₁	0.9794
610.8	16.37	2.099	B₁	0.9794
603.4	16.57	0.4547	A₁	0.9794
602.4	16.6	0	A₂	0.9794
601	16.64	0.1011	B₂	0.9794
592.6	16.88	2.416	B₁	0.9794
590.6	16.93	3.818	B₂	0.9794
587.2	17.03	0.3939	A₁	0.9794
586.9	17.04	0	A₂	0.9794
579.8	17.25	7.425	B₁	0.9794
577.8	17.31	1.545	B₂	0.9794
575.2	17.39	0.0565	B₁	0.9794
570.6	17.53	0	A₂	0.9794
565.9	17.67	1.839	B₁	0.9794
558.9	17.89	4.822	B₁	0.9794
558.7	17.9	0	A₂	0.9794
542.3	18.44	0.413	A₁	0.9794
537.8	18.59	0.0039	B₁	0.9794
529.6	18.88	0.048	A₁	0.9794
522.7	19.13	0.0922	B₂	0.9794
521.8	19.17	0.0133	A₁	0.9794
516	19.38	0	A₂	0.9794
508.3	19.67	0	A₂	0.9794
507.4	19.71	25.45	B₂	0.9794
504.3	19.83	0.803	B₁	0.9794
494	20.24	0.1675	A₁	0.9794
492.1	20.32	2.402	B₂	0.9794
483.3	20.69	1.056	B₂	0.9794
480.2	20.82	0.3245	A₁	0.9794
448.6	22.29	0	A₂	0.9794
448.4	22.3	0.4487	B₁	0.9794
430.5	23.23	16.31	B₂	0.9794
429.5	23.28	0	A₂	0.9794
423.8	23.6	0.1762	B₂	0.9794
419.5	23.84	0.0451	A₁	0.9794
406.5	24.6	0	A₂	0.9794
400.3	24.98	0	A₂	0.9794
395.4	25.29	2.412	B₁	0.9794
388	25.78	0	A₂	0.9794
382.1	26.17	0.0332	B₁	0.9794
367.2	27.23	0.0848	A₁	0.9794
355.8	28.1	0.8169	B₁	0.9794
345.6	28.93	0.0945	A₁	0.9794
340.3	29.39	0.9452	B₁	0.9794
327.2	30.56	0.7404	B₂	0.9794
318.6	31.39	0	A₂	0.9794
314.5	31.8	0	A₂	0.9794
313.5	31.9	0.4903	B₂	0.9794
301	33.22	0.0055	A₁	0.9794
294.2	33.99	0.1573	B₁	0.9794
280.2	35.69	1.111	B₁	0.9794
268.6	37.23	13.42	B₂	0.9794
265.5	37.67	0	A₂	0.9794
252.8	39.55	0.3307	B₁	0.9794
245	40.82	3.658	B₁	0.9794
230.7	43.34	0	A₂	0.9794
226.4	44.18	1.17	A₁	0.9794
221.7	45.1	1.779	B₁	0.9794
216.4	46.2	21.43	B₂	0.9794
202.2	49.47	0.0493	A₁	0.9794
197.8	50.55	0	A₂	0.9794
183.9	54.39	0.015	B₁	0.9794
172.4	58	1.351	B₁	0.9794
154.7	64.64	0	A₂	0.9794
139.5	71.67	0.1149	B₁	0.9794
111.8	89.47	0	A₂	0.9794
101	99.05	0.0288	B₁	0.9794
91.91	108.8	0	A₂	0.9794
66.53	150.3	1.739	B₁	0.9794
63.15	158.3	0	A₂	0.9794
51.37	194.7	4.973	B₁	0.9794
31.06	321.9	0	A₂	0.9794
24.98	400.3	0.0727	B₁	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