NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3048	3.281	0	A₁'	0.9595
3046	3.283	360.3	E'	0.9595
3046	3.283	360.3	E'	0.9595
3045	3.284	13.09	E'	0.9595
3045	3.284	13.09	E'	0.9595
3044	3.285	0	A₂'	0.9595
3030	3.301	0	A₁'	0.9595
3029	3.301	17.68	E'	0.9595
3029	3.301	17.68	E'	0.9595
3020	3.311	69.51	E'	0.9595
3020	3.311	69.51	E'	0.9595
3020	3.311	0	A₁'	0.9595
3017	3.315	0	A₂'	0.9595
3017	3.315	0.8525	E'	0.9595
3017	3.315	0.8524	E'	0.9595
1593	6.279	0	A₁'	0.9523
1588	6.296	1.887	E'	0.9523
1588	6.296	1.886	E'	0.9523
1572	6.362	451.4	E'	0.9523
1572	6.362	451.4	E'	0.9523
1566	6.386	0	A₂'	0.9523
1553	6.439	37.83	E'	0.9523
1553	6.439	37.83	E'	0.9523
1531	6.53	0	A₁'	0.9523
1490	6.71	15.19	E'	0.9523
1490	6.71	15.19	E'	0.9523
1477	6.769	62.87	E'	0.9523
1477	6.769	62.87	E'	0.9523
1465	6.824	0	A₂'	0.9523
1445	6.919	0	A₁'	0.9523
1436	6.964	0	A₂'	0.9523
1432	6.986	21.05	E'	0.9523
1432	6.986	21.05	E'	0.9523
1412	7.081	17.13	E'	0.9523
1412	7.081	17.13	E'	0.9523
1390	7.194	16.52	E'	0.9523
1390	7.194	16.52	E'	0.9523
1387	7.211	0	A₁'	0.9523
1379	7.251	0	A₂'	0.9523
1373	7.286	14.73	E'	0.9523
1373	7.286	14.73	E'	0.9523
1353	7.389	8.33	E'	0.9523
1353	7.389	8.332	E'	0.9523
1350	7.406	0	A₁'	0.9523
1336	7.487	0	A₂'	0.9523
1317	7.596	0	A₂'	0.9523
1309	7.638	268.1	E'	0.9523
1309	7.638	268.1	E'	0.9523
1301	7.688	0	A₁'	0.9523
1296	7.716	71.28	E'	0.9523
1296	7.716	71.29	E'	0.9523
1243	8.046	0	A₁'	0.9523
1237	8.086	103.3	E'	0.9523
1237	8.086	103.3	E'	0.9523
1220	8.196	50.44	E'	0.9523
1220	8.196	50.43	E'	0.9523
1212	8.252	0	A₂'	0.9523
1200	8.331	15.28	E'	0.9523
1200	8.331	15.28	E'	0.9523
1179	8.479	32.82	E'	0.9523
1179	8.479	32.82	E'	0.9523
1156	8.647	0	A₂'	0.9523
1151	8.688	60.65	E'	0.9523
1151	8.688	60.65	E'	0.9523
1139	8.783	0	A₁'	0.9523
1135	8.81	0	A₂'	0.9523
1068	9.367	1.109	E'	0.9523
1068	9.367	1.11	E'	0.9523
1057	9.463	8.05	E'	0.9563
1057	9.463	8.049	E'	0.9563
1048	9.543	0	A₁'	0.9563
946	10.57	0.0004	A₂"	0.9563
944.2	10.59	0	E"	0.9563
944.2	10.59	0	E"	0.9563
929.1	10.76	0	E"	0.9563
929.1	10.76	0	E"	0.9563
927.7	10.78	0	A₁"	0.9563
920.5	10.86	0	A₂'	0.9563
913.2	10.95	0	A₁'	0.9563
903.9	11.06	2.256	E'	0.9563
903.9	11.06	2.256	E'	0.9563
853.1	11.72	197.9	A₂"	0.9563
848.7	11.78	0	A₂'	0.9563
844.8	11.84	0.3824	E'	0.9563
844.8	11.84	0.3825	E'	0.9563
844.7	11.84	0	E"	0.9563
844.7	11.84	0	E"	0.9563
809.3	12.36	0	E"	0.9563
809.3	12.36	0	E"	0.9563
796.4	12.56	18.49	A₂"	0.9563
783.2	12.77	0	A₁"	0.9563
780.6	12.81	0	E"	0.9563
780.6	12.81	0	E"	0.9563
766	13.05	6.174	A₂"	0.9563
756.5	13.22	0	E"	0.9563
756.5	13.22	0	E"	0.9563
742.3	13.47	0.0303	E'	0.9563
742.3	13.47	0.0303	E'	0.9563
735.8	13.59	0	E"	0.9563
735.8	13.59	0	E"	0.9563
720.7	13.87	0	A₁'	0.9563
702.2	14.24	2.042	A₂"	0.9563
691.9	14.45	2.369	E'	0.9563
691.9	14.45	2.369	E'	0.9563
687.2	14.55	0	A₁"	0.9563
658.5	15.19	6.086	E'	0.9563
658.5	15.19	6.086	E'	0.9563
620.3	16.12	24.78	A₂"	0.9563
619.2	16.15	0	E"	0.9563
619.2	16.15	0	E"	0.9563
593.9	16.84	0	A₂'	0.9563
583.2	17.15	0	E"	0.9563
583.2	17.15	0	E"	0.9563
574.5	17.41	2.668	E'	0.9563
574.5	17.41	2.668	E'	0.9563
572.3	17.47	0	A₁'	0.9563
549.3	18.2	0	E"	0.9563
549.3	18.2	0	E"	0.9563
548.4	18.24	0.8576	A₂"	0.9563
527.2	18.97	0.1699	E'	0.9563
527.2	18.97	0.1699	E'	0.9563
522.9	19.12	0	A₂'	0.9563
487	20.54	0	A₁"	0.9563
468.3	21.35	0	E"	0.9563
468.3	21.35	0	E"	0.9563
463.7	21.57	0	A₁'	0.9563
450.9	22.18	0.1951	E'	0.9563
450.9	22.18	0.1951	E'	0.9563
397.8	25.14	0	A₂'	0.9563
374.6	26.7	0	A₁'	0.9563
373.1	26.8	0.0415	A₂"	0.9563
365.3	27.38	0	A₁"	0.9563
338.5	29.54	0	E"	0.9563
338.5	29.54	0	E"	0.9563
316.4	31.6	6.609	A₂"	0.9563
301	33.22	1.349	E'	0.9563
301	33.22	1.349	E'	0.9563
291.5	34.31	0	E"	0.9563
291.5	34.31	0	E"	0.9563
290.9	34.37	14.99	E'	0.9563
290.9	34.37	14.99	E'	0.9563
209.9	47.64	0	E"	0.9563
209.9	47.64	0	E"	0.9563
178.1	56.16	0	E"	0.9563
178.1	56.16	0	E"	0.9563
147.6	67.76	0.0086	A₂"	0.9563
108.3	92.29	0	A₁"	0.9563
78.85	126.8	0.937	A₂"	0.9563
55.85	179	0	E"	0.9563
55.85	179	0	E"	0.9563

Vibrations

Note(s):

# b3lyp/4-31G freq guess=check geom=check int=grid=ultrafine
# pop=re gfprint

You are kindly asked to consider the following references for citation when using the database:

C.W. Bauschlicher, Jr., A. Ricca, C. Boersma, L.J. Allamandola, "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
C. Boersma, C.W. Bauschlicher, Jr., A. Ricca, A.L. Mattioda, J. Cami, E. Peeters, F. Sánchez de Armas, G. Puerta Saborido, D.M. Hudgins, and L.J. Allamandola, "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