NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3084	3.242	4.884	A₁	0.9595
3084	3.242	56.69	E₁	0.9595
3084	3.242	56.69	E₁	0.9595
3084	3.243	0	E₂	0.9595
3084	3.243	0	E₂	0.9595
3068	3.26	0	E₂	0.9595
3068	3.26	0	E₂	0.9595
3067	3.26	3.564	E₁	0.9595
3067	3.26	3.562	E₁	0.9595
3067	3.261	0	A₂	0.9595
3064	3.264	0.8362	A₁	0.9595
3064	3.264	13.39	E₁	0.9595
3064	3.264	13.39	E₁	0.9595
3063	3.264	0	E₂	0.9595
3063	3.264	0	E₂	0.9595
1574	6.353	0	E₂	0.9523
1574	6.353	0	E₂	0.9523
1568	6.379	4.223	A₁	0.9523
1536	6.51	57.18	E₁	0.9523
1536	6.51	57.16	E₁	0.9523
1531	6.532	0	A₂	0.9523
1531	6.534	176.3	E₁	0.9523
1531	6.534	176.3	E₁	0.9523
1522	6.569	18.01	A₁	0.9523
1515	6.6	0	E₂	0.9523
1515	6.6	0	E₂	0.9523
1490	6.711	168.8	E₁	0.9523
1490	6.711	168.8	E₁	0.9523
1486	6.73	0	E₂	0.9523
1486	6.73	0	E₂	0.9523
1469	6.809	0	E₂	0.9523
1469	6.809	0	E₂	0.9523
1442	6.933	0	E₂	0.9523
1442	6.933	0	E₂	0.9523
1433	6.981	3.877	E₁	0.9523
1433	6.981	3.877	E₁	0.9523
1413	7.077	2.591	E₁	0.9523
1413	7.077	2.591	E₁	0.9523
1411	7.087	0	A₂	0.9523
1405	7.118	0	A₂	0.9523
1373	7.283	0.0552	A₁	0.9523
1367	7.315	0	E₂	0.9523
1367	7.315	0	E₂	0.9523
1350	7.408	0	A₂	0.9523
1348	7.421	61.71	E₁	0.9523
1348	7.421	61.7	E₁	0.9523
1335	7.49	0	E₂	0.9523
1335	7.49	0	E₂	0.9523
1334	7.498	6.709	A₁	0.9523
1325	7.544	0.6904	E₁	0.9523
1325	7.544	0.6905	E₁	0.9523
1315	7.602	43.31	E₁	0.9523
1315	7.602	43.31	E₁	0.9523
1311	7.629	0	E₂	0.9523
1311	7.629	0	E₂	0.9523
1286	7.776	0.2891	E₁	0.9523
1286	7.776	0.2893	E₁	0.9523
1278	7.822	0	E₂	0.9523
1278	7.822	0	E₂	0.9523
1229	8.134	0.5367	A₁	0.9523
1222	8.182	0	E₂	0.9523
1222	8.182	0	E₂	0.9523
1215	8.228	173	E₁	0.9523
1215	8.228	173	E₁	0.9523
1200	8.335	0	A₂	0.9523
1197	8.356	2.921	A₁	0.9523
1184	8.449	0	E₂	0.9523
1184	8.449	0	E₂	0.9523
1170	8.551	45.19	E₁	0.9523
1170	8.551	45.19	E₁	0.9523
1165	8.585	0	E₂	0.9523
1165	8.585	0	E₂	0.9523
1155	8.654	15.77	E₁	0.9523
1155	8.654	15.77	E₁	0.9523
1128	8.868	1.169	A₁	0.9523
1088	9.191	0	E₂	0.9523
1088	9.191	0	E₂	0.9523
1080	9.258	0	A₂	0.9523
1033	9.678	4.111	E₁	0.9563
1033	9.678	4.112	E₁	0.9563
992.7	10.07	0.6804	E₁	0.9563
992.7	10.07	0.6804	E₁	0.9563
982.5	10.18	0	E₂	0.9563
982.5	10.18	0	E₂	0.9563
979.7	10.21	6.226	E₁	0.9563
979.7	10.21	6.226	E₁	0.9563
978.1	10.22	0	A₂	0.9563
965.7	10.36	0	E₂	0.9563
965.7	10.36	0	E₂	0.9563
906.1	11.04	117	A₁	0.9563
899.5	11.12	45.94	E₁	0.9563
899.5	11.12	45.94	E₁	0.9563
886.9	11.28	0	E₂	0.9563
886.9	11.28	0	E₂	0.9563
868.2	11.52	0.5238	A₁	0.9563
849.4	11.77	0	E₂	0.9563
849.4	11.77	0	E₂	0.9563
847	11.81	0	A₂	0.9563
826.5	12.1	0.0445	E₁	0.9563
826.5	12.1	0.0445	E₁	0.9563
818.2	12.22	0	E₂	0.9563
818.2	12.22	0	E₂	0.9563
796	12.56	1.247	E₁	0.9563
796	12.56	1.248	E₁	0.9563
783.8	12.76	37.78	A₁	0.9563
782.3	12.78	0	E₂	0.9563
782.3	12.78	0	E₂	0.9563
765.6	13.06	0	E₂	0.9563
765.6	13.06	0	E₂	0.9563
762.4	13.12	0.8882	E₁	0.9563
762.4	13.12	0.8882	E₁	0.9563
758	13.19	0	A₂	0.9563
740.3	13.51	0	A₂	0.9563
713	14.03	11.47	A₁	0.9563
705.5	14.17	0	E₂	0.9563
705.5	14.17	0	E₂	0.9563
694.1	14.41	0	E₂	0.9563
694.1	14.41	0	E₂	0.9563
674.7	14.82	0.9398	E₁	0.9563
674.7	14.82	0.9396	E₁	0.9563
656.5	15.23	0.9282	E₁	0.9563
656.5	15.23	0.9282	E₁	0.9563
623.2	16.05	0.9458	E₁	0.9563
623.2	16.05	0.9457	E₁	0.9563
622	16.08	0.7278	A₁	0.9563
606.5	16.49	0	E₂	0.9563
606.5	16.49	0	E₂	0.9563
605.4	16.52	4.478	E₁	0.9563
605.4	16.52	4.478	E₁	0.9563
581	17.21	0	E₂	0.9563
581	17.21	0	E₂	0.9563
568.3	17.6	0	A₂	0.9563
563.5	17.74	0.0475	E₁	0.9563
563.5	17.74	0.0475	E₁	0.9563
562.4	17.78	18.71	A₁	0.9563
559.6	17.87	0	E₂	0.9563
559.6	17.87	0	E₂	0.9563
528.5	18.92	0	A₂	0.9563
522.3	19.15	0.229	E₁	0.9563
522.3	19.15	0.229	E₁	0.9563
483.5	20.68	0	A₂	0.9563
478.9	20.88	0.9464	E₁	0.9563
478.9	20.88	0.9464	E₁	0.9563
456.8	21.89	0	E₂	0.9563
456.8	21.89	0	E₂	0.9563
444.6	22.49	0	E₂	0.9563
444.6	22.49	0	E₂	0.9563
417.5	23.95	1.241	A₁	0.9563
407.8	24.52	0	E₂	0.9563
407.8	24.52	0	E₂	0.9563
398.8	25.07	2.632	E₁	0.9563
398.8	25.07	2.632	E₁	0.9563
365.4	27.37	0	E₂	0.9563
365.4	27.37	0	E₂	0.9563
360.3	27.75	0.1424	E₁	0.9563
360.3	27.75	0.1424	E₁	0.9563
311.2	32.13	0	E₂	0.9563
311.2	32.13	0	E₂	0.9563
305.2	32.77	0	A₂	0.9563
303.1	32.99	1.42	A₁	0.9563
298	33.55	1.122	E₁	0.9563
298	33.55	1.122	E₁	0.9563
256.3	39.02	1.096	A₁	0.9563
253	39.53	0	E₂	0.9563
253	39.53	0	E₂	0.9563
219.6	45.53	0.7582	E₁	0.9563
219.6	45.53	0.7583	E₁	0.9563
165.3	60.51	0.0483	E₁	0.9563
165.3	60.51	0.0483	E₁	0.9563
129.5	77.24	4.737	A₁	0.9563
126.9	78.77	0	E₂	0.9563
126.9	78.77	0	E₂	0.9563
62.26	160.6	0	E₂	0.9563
62.26	160.6	0	E₂	0.9563

Vibrations

Note(s):

# becke3lyp/4-31G freq geom=check guess=check sym=loose

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