NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
1647	6.072	21.52	B_U	0.9097
1647	6.073	0	A_G	0.9097
1592	6.28	0	A_G	0.9523
1583	6.319	19.33	B_U	0.9523
1536	6.512	0	A_G	0.9523
1529	6.541	339.9	B_U	0.9523
1517	6.593	685.3	B_U	0.9523
1507	6.634	0	A_G	0.9523
1492	6.703	0	A_G	0.9523
1463	6.834	397.1	B_U	0.9523
1415	7.067	328.7	B_U	0.9523
1413	7.078	0	A_G	0.9523
1398	7.154	41.45	B_U	0.9523
1392	7.185	0	A_G	0.9523
1364	7.331	247.6	B_U	0.9523
1354	7.384	0	A_G	0.9523
1344	7.438	0	A_G	0.9523
1332	7.51	159.2	B_U	0.9523
1317	7.591	0	A_G	0.9523
1286	7.777	0	A_G	0.9523
1281	7.809	290.5	B_U	0.9523
1247	8.019	125.4	B_U	0.9523
1226	8.155	134.5	B_U	0.9523
1204	8.307	0	A_G	0.9523
1190	8.406	0	A_G	0.9523
1163	8.595	815.8	B_U	0.9523
1133	8.83	0	A_G	0.9523
1103	9.063	390.2	B_U	0.9523
1061	9.424	0	A_G	0.9563
1052	9.505	378.5	B_U	0.9563
1032	9.688	0	A_G	0.9563
994.5	10.06	32.69	B_U	0.9563
942.3	10.61	72.01	B_U	0.9563
933.8	10.71	0	A_G	0.9563
915.2	10.93	0	A_G	0.9563
858	11.66	755.7	B_U	0.9563
830.5	12.04	15.42	B_U	0.9563
805.3	12.42	0	A_G	0.9563
777.7	12.86	0	B_G	0.9563
746.5	13.4	2.422	A_U	0.9563
729.1	13.71	70.87	B_U	0.9563
722.4	13.84	0	A_G	0.9563
703.9	14.21	0	B_G	0.9563
677.1	14.77	0.1696	A_U	0.9563
676.6	14.78	0	A_G	0.9563
666.7	15	0	B_G	0.9563
634.3	15.77	20.26	B_U	0.9563
630.4	15.86	0	A_G	0.9563
609.7	16.4	23.24	B_U	0.9563
605.2	16.52	0.2275	A_U	0.9563
595.5	16.79	0.1263	A_U	0.9563
582	17.18	0	B_G	0.9563
580.4	17.23	0	A_G	0.9563
572.7	17.46	26.96	B_U	0.9563
557.8	17.93	0	B_G	0.9563
552	18.12	0	A_G	0.9563
505.3	19.79	22.39	B_U	0.9563
503	19.88	0	A_G	0.9563
492.1	20.32	0.1148	A_U	0.9563
489.1	20.44	0	B_G	0.9563
484.2	20.65	47.91	B_U	0.9563
480.3	20.82	0	B_G	0.9563
461.2	21.68	0	A_G	0.9563
459.7	21.75	148.2	B_U	0.9563
443.6	22.54	0	A_G	0.9563
425.7	23.49	14.8	A_U	0.9563
407	24.57	0	A_G	0.9563
405.4	24.67	3.697	B_U	0.9563
399.1	25.05	0.1237	A_U	0.9563
388.2	25.76	0	B_G	0.9563
370.2	27.01	3.68	A_U	0.9563
348.2	28.72	2.728	B_U	0.9563
345.1	28.98	0	B_G	0.9563
326.2	30.66	0	A_G	0.9563
312.8	31.97	8.125	A_U	0.9563
275.3	36.33	2.676	A_U	0.9563
263.9	37.9	0	B_G	0.9563
246.9	40.5	0.8515	B_U	0.9563
240.9	41.51	0.1676	A_U	0.9563
231.3	43.24	0	B_G	0.9563
229.3	43.62	0	A_G	0.9563
180.1	55.53	0	B_G	0.9563
144.9	69.02	0	A_G	0.9563
141.3	70.76	0.0212	A_U	0.9563
106.5	93.91	0.0998	A_U	0.9563
98.65	101.4	0	B_G	0.9563
89.37	111.9	0	B_G	0.9563
76.44	130.8	1.384	B_U	0.9563
37.8	264.6	0.0008	A_U	0.9563
26.45	378	0.4072	A_U	0.9563

Vibrations

Note(s):

# becke3lyp/4-31G opt=tight freq int=grid=ultrafine
# iop(5/13=1,5/22 1012,5/37=1) scf=novaracc

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