NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3116	3.209	26.06	A₁	0.9597
3116	3.209	63.03	B₂	0.9597
3112	3.213	19.71	A₁	0.9597
3110	3.216	47.77	A₁	0.9597
3102	3.223	4.592	B₂	0.9597
3095	3.231	2.232	B₂	0.9597
3094	3.232	0.1034	A₁	0.9597
3091	3.235	0.0048	B₂	0.9597
3090	3.236	7.157	A₁	0.9597
3082	3.245	0.2771	B₂	0.9597
3071	3.256	19.89	A₁	0.9597
3071	3.257	94.26	B₂	0.9597
3064	3.264	34.32	A₁	0.9597
3063	3.265	24.27	B₂	0.9597
3058	3.27	0.7656	A₁	0.9597
3058	3.27	15.72	B₂	0.9597
3054	3.274	3.169	A₁	0.9597
3054	3.274	2.14	B₂	0.9597
1623	6.163	0.085	B₂	0.9691
1621	6.167	1.541	A₁	0.9691
1608	6.218	19.75	B₂	0.9691
1604	6.235	0.2372	A₁	0.9691
1601	6.247	3.722	B₂	0.9691
1598	6.257	14.16	A₁	0.9691
1590	6.291	6.454	A₁	0.9691
1587	6.301	2.805	B₂	0.9691
1584	6.313	4.527	B₂	0.9691
1575	6.348	0.9773	A₁	0.9691
1569	6.373	1.169	B₂	0.9691
1536	6.508	4.163	A₁	0.9691
1534	6.521	0.2432	B₂	0.9691
1516	6.596	2.672	A₁	0.9691
1509	6.628	7.187	B₂	0.9691
1508	6.632	0.1082	A₁	0.9691
1479	6.763	11.72	B₂	0.9691
1460	6.849	1.475	A₁	0.9691
1459	6.856	1.935	B₂	0.9691
1458	6.858	0.9428	A₁	0.9691
1450	6.894	7.151	B₂	0.9691
1447	6.913	0.224	A₁	0.9691
1419	7.045	5.282	B₂	0.9691
1416	7.061	0.0254	A₁	0.9691
1414	7.074	3.431	B₂	0.9691
1400	7.142	0.1924	B₂	0.9691
1385	7.223	17.57	A₁	0.9691
1377	7.265	0.9394	B₂	0.9691
1372	7.287	1.033	A₁	0.9691
1361	7.347	0.2485	A₁	0.9691
1352	7.394	1.744	A₁	0.9691
1352	7.399	2.085	B₂	0.9691
1339	7.468	0.2717	B₂	0.9691
1333	7.5	0.0075	A₁	0.9691
1326	7.54	0.8055	A₁	0.9691
1320	7.578	25.86	B₂	0.9691
1318	7.589	0.0237	A₁	0.9691
1309	7.638	19.27	B₂	0.9691
1299	7.696	5.335	B₂	0.9691
1297	7.713	4.034	A₁	0.9691
1287	7.768	6.546	A₁	0.9691
1276	7.838	0.0607	B₂	0.9691
1270	7.875	0.0953	A₁	0.9691
1252	7.985	0.0865	A₁	0.9691
1232	8.114	9.6	B₂	0.9691
1220	8.194	3.437	A₁	0.9691
1216	8.225	0.5433	A₁	0.9691
1209	8.274	5.958	B₂	0.9691
1205	8.296	0.7798	A₁	0.9691
1195	8.371	1.017	A₁	0.9691
1191	8.394	2.142	B₂	0.9691
1174	8.521	1.531	B₂	0.9691
1160	8.62	1.395	A₁	0.9691
1156	8.65	0.0108	A₁	0.9691
1156	8.654	0.4607	B₂	0.9691
1148	8.709	0.0245	B₂	0.9691
1138	8.79	1.432	B₂	0.9691
1123	8.905	3.975	A₁	0.9691
1109	9.021	0.9627	A₁	0.9691
1093	9.147	0.6877	B₂	0.9691
1087	9.196	4.692	A₁	0.9794
1087	9.2	0.0321	B₂	0.9691
1059	9.442	0.0297	A₁	0.9794
1043	9.59	3.225	B₂	0.9794
1028	9.731	0.4667	A₁	0.9794
959.1	10.43	2.772	B₂	0.9794
950.5	10.52	0	A₂	0.9794
949.6	10.53	0.8027	B₁	0.9794
949.4	10.53	9.841	B₂	0.9794
945.4	10.58	0.6064	B₁	0.9794
940.5	10.63	0	A₂	0.9794
927.3	10.78	0.9078	B₁	0.9794
927	10.79	0.0218	A₁	0.9794
924.9	10.81	0	A₂	0.9794
910.8	10.98	0	A₂	0.9794
883.3	11.32	4.009	B₂	0.9794
878.5	11.38	2.166	B₁	0.9794
876.5	11.41	3.858	B₂	0.9794
870.6	11.49	0	A₂	0.9794
870.2	11.49	0.0377	B₁	0.9794
864.5	11.57	2.299	A₁	0.9794
852.9	11.73	0	A₂	0.9794
833.1	12	1.606	A₁	0.9794
816.7	12.24	0	A₂	0.9794
815.8	12.26	78.94	B₁	0.9794
808.7	12.37	43.83	B₁	0.9794
806	12.41	0	A₂	0.9794
797.3	12.54	2.308	A₁	0.9794
784.9	12.74	31.95	B₁	0.9794
780.2	12.82	0	A₂	0.9794
776.7	12.87	1.655	B₂	0.9794
771.6	12.96	18.85	B₁	0.9794
757.1	13.21	2.409	A₁	0.9794
750	13.33	0	A₂	0.9794
746.2	13.4	21.08	B₁	0.9794
727.7	13.74	15.87	B₁	0.9794
723.7	13.82	0	A₂	0.9794
721.6	13.86	0.6605	B₂	0.9794
718.9	13.91	2.336	B₂	0.9794
709.2	14.1	0	A₂	0.9794
681.3	14.68	0	A₂	0.9794
676.8	14.78	2.246	B₁	0.9794
673.3	14.85	0.9167	B₁	0.9794
661.5	15.12	3.368	B₂	0.9794
641.5	15.59	0.7683	A₁	0.9794
630.4	15.86	0	A₂	0.9794
629.6	15.88	0.0917	A₁	0.9794
627.1	15.95	0	A₂	0.9794
611	16.37	0.8372	B₂	0.9794
610.5	16.38	0	A₂	0.9794
598.3	16.71	0.0798	B₁	0.9794
597.3	16.74	1.339	A₁	0.9794
585.8	17.07	0.4196	B₂	0.9794
580.5	17.23	0	A₂	0.9794
571.5	17.5	0.268	B₂	0.9794
564.3	17.72	3.226	B₁	0.9794
562.5	17.78	0.2007	B₁	0.9794
539.2	18.55	0.1056	A₁	0.9794
536.2	18.65	1.246	B₂	0.9794
529	18.9	0.6342	B₁	0.9794
528.1	18.93	2.655	A₁	0.9794
523	19.12	0	A₂	0.9794
497.1	20.12	1.688	B₂	0.9794
491.9	20.33	4.063	B₂	0.9794
484.3	20.65	0.6883	B₁	0.9794
481.6	20.77	0	A₂	0.9794
471.3	21.22	0	A₂	0.9794
463.6	21.57	0.0083	A₁	0.9794
435.5	22.96	0.2407	B₁	0.9794
426.1	23.47	0.1491	B₂	0.9794
413.2	24.2	0	A₁	0.9794
386.8	25.86	0	A₂	0.9794
373.3	26.79	0.0804	B₂	0.9794
353.7	28.27	0.9097	B₁	0.9794
352.3	28.38	0	A₂	0.9794
345.1	28.98	0.0001	A₁	0.9794
322.4	31.01	0.0001	A₁	0.9794
316.5	31.59	0	A₂	0.9794
310.6	32.2	0.1463	B₁	0.9794
276.1	36.22	0.1691	A₁	0.9794
268.2	37.28	1.17	B₂	0.9794
265.4	37.68	2.948	B₁	0.9794
264.2	37.85	0.3264	B₂	0.9794
243.8	41.01	0	A₂	0.9794
197	50.77	0.2869	A₁	0.9794
188	53.2	0.0354	B₁	0.9794
181.9	54.98	0	A₂	0.9794
173	57.81	0.7446	B₁	0.9794
158.3	63.17	0	A₂	0.9794
115.7	86.4	0.0161	B₁	0.9794
111.8	89.45	0	A₂	0.9794
85.92	116.4	1.811	B₁	0.9794
44.7	223.7	0.1131	B₁	0.9794
41.04	243.7	0	A₂	0.9794
27	370.4	0.0162	B₁	0.9794
7.832	1277	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