NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
1903	5.256	0.046	B₂	0.9097
1899	5.266	0.5441	A₁	0.9097
1849	5.408	10.42	A₁	0.9097
1808	5.531	0.8793	B₂	0.9097
1750	5.714	7.117	A₁	0.9097
1750	5.714	10.33	B₂	0.9097
1678	5.961	1.082	A₁	0.9523
1677	5.963	136.6	B₂	0.9523
1562	6.403	99.56	B₂	0.9523
1560	6.41	31.67	A₁	0.9523
1484	6.738	46.49	A₁	0.9523
1464	6.831	22.12	B₂	0.9523
1425	7.02	2.779	A₁	0.9523
1404	7.121	30.6	B₂	0.9523
1397	7.16	80.9	B₂	0.9523
1394	7.171	0.2738	A₁	0.9523
1384	7.225	0.0927	A₁	0.9523
1383	7.228	5.764	B₂	0.9523
1341	7.455	198	B₂	0.9523
1338	7.471	20.57	A₁	0.9523
1298	7.706	5.983	B₂	0.9523
1288	7.762	62.24	A₁	0.9523
1266	7.896	26.05	B₂	0.9523
1252	7.986	1.551	A₁	0.9523
1211	8.258	73.5	B₂	0.9523
1202	8.319	1.098	A₁	0.9523
1178	8.486	5.993	A₁	0.9523
1113	8.987	2.596	B₂	0.9523
1042	9.6	64.21	B₂	0.9563
1040	9.618	39.63	A₁	0.9563
1025	9.76	10.47	A₁	0.9563
1022	9.789	138.7	B₂	0.9563
960.2	10.41	66.69	A₁	0.9563
941.7	10.62	634.7	B₂	0.9563
914.6	10.93	24.59	A₁	0.9563
889.5	11.24	10.36	B₂	0.9563
862.2	11.6	2.569	A₁	0.9563
804.6	12.43	23.16	A₁	0.9563
798.9	12.52	150.7	B₂	0.9563
766.7	13.04	138.7	B₂	0.9563
766.2	13.05	0	A₂	0.9563
722.1	13.85	0.5071	B₁	0.9563
713.9	14.01	0.4943	A₁	0.9563
703	14.22	0.8884	B₁	0.9563
698.2	14.32	0	A₂	0.9563
678.1	14.75	0.1417	A₁	0.9563
666.1	15.01	21.85	B₂	0.9563
637.9	15.68	41.22	B₂	0.9563
632.7	15.8	0.0033	B₁	0.9563
629.7	15.88	4.884	A₁	0.9563
616.2	16.23	0	A₂	0.9563
594.8	16.81	0	A₂	0.9563
593.7	16.84	5.547	B₁	0.9563
588.5	16.99	526.6	B₂	0.9563
573.6	17.43	106.2	A₁	0.9563
551.7	18.13	4.457	A₁	0.9563
530.6	18.85	1.819	B₁	0.9563
529.6	18.88	162.4	B₂	0.9563
524.7	19.06	12.46	A₁	0.9563
522.1	19.15	43.44	A₁	0.9563
514.2	19.45	13.3	B₂	0.9563
513	19.49	51.11	B₂	0.9563
510.7	19.58	0	A₂	0.9563
483.5	20.68	0	A₂	0.9563
480.2	20.83	9.534	B₂	0.9563
478.9	20.88	0.0375	B₁	0.9563
460.7	21.71	2.206	B₁	0.9563
459.5	21.76	13.37	A₁	0.9563
448.1	22.32	0	A₂	0.9563
443.2	22.56	303.5	B₂	0.9563
434.1	23.04	14.31	A₁	0.9563
428	23.36	2.054	B₁	0.9563
401.7	24.89	90.65	A₁	0.9563
400.5	24.97	152.8	B₂	0.9563
373.7	26.76	0	A₂	0.9563
362.4	27.59	34.34	A₁	0.9563
362.3	27.6	0.0344	B₁	0.9563
362	27.62	49.51	B₂	0.9563
348	28.74	0	A₂	0.9563
330.2	30.28	0	A₂	0.9563
295.5	33.84	0.0007	B₁	0.9563
252.6	39.58	0	A₂	0.9563
246.8	40.51	8.119	B₂	0.9563
237.5	42.11	3.99	B₁	0.9563
226.2	44.2	0	A₂	0.9563
215.2	46.46	3.318	B₁	0.9563
178.6	55.98	8.675	B₁	0.9563
178.1	56.15	0.0193	A₁	0.9563
146.9	68.07	0.2232	B₂	0.9563
133.8	74.74	0	A₂	0.9563
90.26	110.8	0.679	B₁	0.9563
71.56	139.7	0	A₂	0.9563
67.37	148.4	0.3048	B₁	0.9563
63.5	157.5	0.0442	A₁	0.9563
43.44	230.2	0	A₂	0.9563
20.65	484.3	0.26	B₁	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