NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3093	3.233	38.99	A₁	0.9595
3091	3.235	12.16	B₂	0.9595
3076	3.251	18.83	A₁	0.9595
3076	3.251	86.08	B₂	0.9595
3073	3.254	22.53	A₁	0.9595
3072	3.255	35.76	A₁	0.9595
3071	3.256	5.385	B₂	0.9595
3068	3.26	0.0018	B₂	0.9595
3056	3.272	7.459	A₁	0.9595
3056	3.273	0.001	B₂	0.9595
3052	3.276	5.312	A₁	0.9595
3050	3.278	3.168	B₂	0.9595
1599	6.255	40.59	A₁	0.9523
1585	6.307	0.0373	A₁	0.9523
1584	6.313	1.425	B₂	0.9523
1558	6.417	0.9085	B₂	0.9523
1519	6.585	0.1012	A₁	0.9523
1518	6.586	3.47	B₂	0.9523
1509	6.626	0.598	A₁	0.9523
1492	6.704	9.793	A₁	0.9523
1480	6.756	0.8747	B₂	0.9523
1443	6.932	0.0097	B₂	0.9523
1430	6.994	0.2022	A₁	0.9523
1417	7.058	0.6415	A₁	0.9523
1413	7.075	0.1152	A₁	0.9523
1407	7.107	0.9773	B₂	0.9523
1394	7.172	2.727	B₂	0.9523
1376	7.265	3.054	A₁	0.9523
1352	7.394	59.35	B₂	0.9523
1330	7.519	26.07	A₁	0.9523
1327	7.535	0.0038	B₂	0.9523
1320	7.576	3.146	A₁	0.9523
1308	7.648	127.1	B₂	0.9523
1283	7.795	16.52	A₁	0.9523
1244	8.041	2.938	B₂	0.9523
1237	8.086	5.855	B₂	0.9523
1223	8.176	0.0147	A₁	0.9523
1213	8.243	58.91	B₂	0.9523
1209	8.269	5.936	A₁	0.9523
1186	8.429	16.86	B₂	0.9523
1184	8.449	10.39	A₁	0.9523
1183	8.457	6.28	B₂	0.9523
1159	8.625	0.209	A₁	0.9523
1156	8.651	5.358	B₂	0.9523
1143	8.75	7.322	A₁	0.9523
1126	8.885	15.63	B₂	0.9523
1122	8.91	17.61	A₁	0.9523
1091	9.166	185.8	B₂	0.9523
1010	9.899	0.0352	A₁	0.9563
972.4	10.28	0.0048	B₁	0.9563
965.3	10.36	2.146	B₂	0.9563
961.2	10.4	0.0153	A₁	0.9563
960.7	10.41	0	A₂	0.9563
949.3	10.53	0.5927	B₁	0.9563
945.8	10.57	0	A₂	0.9563
941.8	10.62	3.029	B₁	0.9563
922.6	10.84	7.941	B₂	0.9563
916.1	10.92	0	A₂	0.9563
850.8	11.75	139.3	B₁	0.9563
835	11.98	0	A₂	0.9563
833.3	12	3.357	B₁	0.9563
812.4	12.31	12.18	B₁	0.9563
798.4	12.53	0	A₂	0.9563
797.3	12.54	2.535	B₂	0.9563
782.2	12.78	0.5231	A₁	0.9563
763.1	13.1	1.306	A₁	0.9563
762.9	13.11	12.24	B₂	0.9563
759.4	13.17	0	A₂	0.9563
752.4	13.29	27.64	B₁	0.9563
738.8	13.54	7.599	B₁	0.9563
722.7	13.84	0	A₂	0.9563
678	14.75	0.271	A₁	0.9563
675.1	14.81	0.0248	B₂	0.9563
671.2	14.9	0.0006	A₁	0.9563
648.6	15.42	0	A₂	0.9563
636.8	15.7	0.3824	B₂	0.9563
631.8	15.83	1.897	B₁	0.9563
627.6	15.93	0.55	B₁	0.9563
548.7	18.23	0.4127	A₁	0.9563
546.1	18.31	0	A₂	0.9563
540.4	18.5	28.79	B₁	0.9563
511.5	19.55	0.8398	B₁	0.9563
505.7	19.78	0	A₂	0.9563
494	20.24	1.209	B₂	0.9563
489.5	20.43	0.0038	A₁	0.9563
472.7	21.15	0	B₂	0.9563
465.6	21.48	0.0003	A₁	0.9563
439.9	22.73	0	A₂	0.9563
418.4	23.9	0.3968	B₁	0.9563
381.1	26.24	3.153	A₁	0.9563
376.8	26.54	8.066	B₂	0.9563
361.7	27.65	0.4716	B₂	0.9563
361.1	27.69	0.3875	A₁	0.9563
294.5	33.96	0	A₂	0.9563
289	34.6	0	A₂	0.9563
276.4	36.17	0.146	B₁	0.9563
275.3	36.32	0.0155	B₁	0.9563
209.7	47.68	0.0324	B₁	0.9563
152.9	65.41	0	A₂	0.9563
130.8	76.47	4.949	B₁	0.9563
80.9	123.6	0.0116	B₁	0.9563
76.9	130	0	A₂	0.9563

Vibrations

Note(s):

# becke3lyp/4-31G guess=check scfcyc=128 freq=hpmodes gfprint
# geom= check,nodistance,noangle,nodih

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