NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3116	3.209	0.0008	A₁	0.9844
3116	3.209	3.739	B₂	0.9844
3113	3.212	13.55	A₁	0.9844
3111	3.214	34.29	B₂	0.9844
3109	3.217	0.2968	A₁	0.9844
3100	3.226	5.173	B₂	0.9844
3098	3.228	4.042	A₁	0.9844
3087	3.239	4.801	B₂	0.9844
3087	3.24	1.453	A₁	0.9844
3086	3.241	3.247	B₂	0.9844
3085	3.241	1.809	A₁	0.9844
3082	3.244	0.8545	B₂	0.9844
3082	3.245	0.0165	A₁	0.9844
1565	6.391	22.84	A₁	0.978
1562	6.404	103.7	B₂	0.978
1531	6.533	57.27	A₁	0.978
1519	6.585	0.2393	B₂	0.978
1511	6.62	13.86	A₁	0.978
1488	6.72	356.4	B₂	0.978
1488	6.722	54.21	A₁	0.978
1467	6.817	38.13	B₂	0.978
1446	6.915	2.105	A₁	0.978
1423	7.025	76.41	B₂	0.978
1420	7.045	2.052	A₁	0.978
1415	7.068	151	B₂	0.978
1401	7.138	15.44	A₁	0.978
1394	7.173	270.6	B₂	0.978
1364	7.332	7.69	B₂	0.978
1359	7.356	1.054	A₁	0.978
1340	7.464	15.42	A₁	0.978
1336	7.484	396.8	B₂	0.978
1287	7.77	1.113	B₂	0.978
1284	7.786	0.1568	A₁	0.978
1257	7.957	6.895	A₁	0.978
1244	8.041	172.7	B₂	0.978
1237	8.086	82.49	B₂	0.978
1231	8.12	7.011	A₁	0.978
1208	8.275	10.46	B₂	0.978
1197	8.352	2.063	A₁	0.978
1193	8.382	498.8	B₂	0.978
1178	8.491	0.6175	A₁	0.978
1173	8.529	2.263	B₂	0.978
1139	8.781	1.415	A₁	0.978
1108	9.024	70.72	B₂	0.978
1099	9.097	0.0426	A₁	0.9908
1047	9.548	899.6	B₂	0.9908
1033	9.681	0.9994	A₁	0.9908
1020	9.807	162.7	B₂	0.9908
1000	9.996	0.0382	B₁	0.9908
1000	9.998	0	A₂	0.9908
984.5	10.16	1.456	A₁	0.9908
983.6	10.17	0	A₂	0.9908
982	10.18	2.541	B₁	0.9908
958.8	10.43	8.212	B₂	0.9908
957.1	10.45	4.119	B₁	0.9908
955.8	10.46	0	A₂	0.9908
901.6	11.09	4.617	B₁	0.9908
880.6	11.36	69.09	B₂	0.9908
872.6	11.46	29.3	B₁	0.9908
872.1	11.47	0	A₂	0.9908
855.7	11.69	1.47	A₁	0.9908
845.9	11.82	79.23	B₁	0.9908
837.6	11.94	0	A₂	0.9908
781.7	12.79	8.202	B₁	0.9908
778.4	12.85	0	A₂	0.9908
776.8	12.87	0.9754	A₁	0.9908
773.8	12.92	10.47	B₂	0.9908
750.8	13.32	0	A₂	0.9908
749.3	13.35	91.68	B₁	0.9908
719	13.91	4.889	B₁	0.9908
691.6	14.46	1.404	B₂	0.9908
690.1	14.49	3.631	A₁	0.9908
664.1	15.06	0	A₂	0.9908
647.5	15.44	1.947	A₁	0.9908
595.1	16.8	4.404	B₂	0.9908
574.9	17.39	0.1453	A₁	0.9908
536.2	18.65	0	A₂	0.9908
524.3	19.07	61.68	B₂	0.9908
521.6	19.17	1.158	A₁	0.9908
519.7	19.24	3.927	B₁	0.9908
494.4	20.23	0	A₂	0.9908
490.7	20.38	6.742	B₁	0.9908
480.1	20.83	87.01	B₂	0.9908
418.7	23.89	1.486	B₁	0.9908
415.7	24.05	8.656	B₁	0.9908
400.9	24.94	0.1879	A₁	0.9908
397.7	25.14	0	A₂	0.9908
385.7	25.92	166.3	B₂	0.9908
300.3	33.3	0.4597	A₁	0.9908
295	33.89	0	A₂	0.9908
260.3	38.41	10.26	B₁	0.9908
216.5	46.19	113.3	B₂	0.9908
199.6	50.1	0	A₂	0.9908
179.3	55.78	1.604	B₁	0.9908
114.5	87.36	0.2085	A₁	0.9908
114.1	87.62	0.1443	B₁	0.9908
101.4	98.62	0	A₂	0.9908
48.39	206.6	1.426	B₁	0.9908
36.89	271.1	0	A₂	0.9908

Vibrations

Note(s):

# bp86/4-31G scfcyc=256 freq
# guess=check geom=check

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