NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
1721	5.809	2.75	B	0.9097
1718	5.822	13.7	A	0.9097
1708	5.853	70.9	A	0.9097
1708	5.856	458	B	0.9097
1674	5.972	80.8	B	0.9691
1672	5.981	0.987	A	0.9691
1535	6.515	107	B	0.9691
1528	6.543	4.4	A	0.9691
1463	6.833	0.299	A	0.9691
1439	6.951	66.2	B	0.9691
1438	6.955	2.98	A	0.9691
1422	7.03	34.6	B	0.9691
1379	7.252	2.41	B	0.9691
1354	7.384	3.29	A	0.9691
1346	7.429	4.3	A	0.9691
1335	7.489	2.21	B	0.9691
1327	7.535	1.71	A	0.9691
1302	7.683	52.6	B	0.9691
1274	7.847	5.82	B	0.9691
1238	8.08	1.97	A	0.9691
1229	8.139	15.3	B	0.9691
1208	8.281	1.4	A	0.9691
1172	8.531	31.3	B	0.9691
1144	8.745	24.9	A	0.9691
1112	8.994	6.92	A	0.9691
1085	9.217	20.2	B	0.9794
1056	9.471	53.3	B	0.9794
1040	9.611	24.3	B	0.9794
1033	9.68	0.153	A	0.9794
934.8	10.7	6.16	A	0.9794
890.4	11.23	0.717	B	0.9794
824.7	12.13	6.56	A	0.9794
788.5	12.68	1.73	A	0.9794
783.8	12.76	5.52	B	0.9794
735.5	13.6	3.02	A	0.9794
733.1	13.64	23.2	B	0.9794
718.2	13.92	0.205	A	0.9794
704.6	14.19	37.1	B	0.9794
674.8	14.82	3.69	A	0.9794
666	15.02	73.5	B	0.9794
653.5	15.3	37.3	B	0.9794
644.4	15.52	1.43	A	0.9794
623.3	16.04	41.6	B	0.9794
608.1	16.45	0.711	A	0.9794
597.1	16.75	0.807	B	0.9794
588.5	16.99	11.5	A	0.9794
574.6	17.4	0.0146	A	0.9794
539	18.55	14.8	B	0.9794
531.9	18.8	7.08	A	0.9794
528.2	18.93	0.236	A	0.9794
514.3	19.44	83.2	B	0.9794
498.6	20.06	3.85	B	0.9794
486.5	20.56	0.0208	A	0.9794
464.9	21.51	0.0008	A	0.9794
454.2	22.02	9.04	B	0.9794
443.3	22.56	4.18	B	0.9794
433	23.09	0.0394	A	0.9794
408.9	24.45	0.494	B	0.9794
384.8	25.99	1.03	A	0.9794
376.9	26.53	3.36	B	0.9794
373.6	26.77	1.23	A	0.9794
347.7	28.76	39.7	B	0.9794
323.7	30.89	0.0841	A	0.9794
316	31.65	37.6	B	0.9794
298.5	33.51	0.877	A	0.9794
292	34.24	11.2	B	0.9794
267	37.45	25.4	A	0.9794
244.8	40.85	4.06	A	0.9794
241.5	41.4	388	B	0.9794
210	47.63	95	B	0.9794
205.2	48.72	0.943	A	0.9794
192.4	51.97	18.6	B	0.9794
191.3	52.26	0.407	A	0.9794
168.5	59.35	1.34	A	0.9794
146.9	68.07	4.12	B	0.9794
97.8	102.2	0.875	A	0.9794
92.02	108.7	0.101	B	0.9794
42.36	236.1	0.0022	A	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:

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, 282, 7, 2025 10.3847/1538-4365/ae1c38 — 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
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