NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3107	3.219	17.86	A₁	0.9595
3101	3.225	15.38	A₁	0.9595
3101	3.225	10.88	B₂	0.9595
3093	3.233	3.646	B₂	0.9595
3085	3.242	1.107	A₁	0.9595
3084	3.242	1.374	B₂	0.9595
3079	3.248	0.5554	A₁	0.9595
3078	3.248	0.6071	B₂	0.9595
3077	3.25	2.431	A₁	0.9595
3074	3.253	3.385	B₂	0.9595
3072	3.256	0.027	A₁	0.9595
3070	3.257	2.059	B₂	0.9595
1577	6.343	9.636	A₁	0.9523
1555	6.43	316.8	A₁	0.9523
1549	6.454	65.4	B₂	0.9523
1539	6.498	0.0025	B₂	0.9523
1530	6.536	142	A₁	0.9523
1506	6.64	37.45	B₂	0.9523
1497	6.682	61.25	A₁	0.9523
1471	6.798	3.196	B₂	0.9523
1442	6.937	0.2565	B₂	0.9523
1441	6.94	0.34	A₁	0.9523
1432	6.984	19.07	A₁	0.9523
1407	7.106	16.56	B₂	0.9523
1404	7.122	37	A₁	0.9523
1375	7.274	291.9	A₁	0.9523
1339	7.466	0.8701	B₂	0.9523
1328	7.529	359.5	A₁	0.9523
1328	7.531	15.39	B₂	0.9523
1313	7.616	436.7	A₁	0.9523
1270	7.873	98.01	A₁	0.9523
1256	7.962	21.19	B₂	0.9523
1236	8.091	0.005	B₂	0.9523
1220	8.194	32.89	B₂	0.9523
1206	8.289	132	A₁	0.9523
1190	8.403	97.17	A₁	0.9523
1182	8.461	58.26	B₂	0.9523
1177	8.497	55.02	A₁	0.9523
1149	8.7	84.61	B₂	0.9523
1121	8.918	6.294	B₂	0.9523
1083	9.235	21.83	B₂	0.9523
1075	9.305	1.862	A₁	0.9523
1049	9.535	0.195	A₁	0.9563
1026	9.744	16.39	A₁	0.9563
1012	9.878	17.69	B₂	0.9563
1011	9.891	0	A₂	0.9563
1004	9.961	0.21	B₁	0.9563
995.5	10.04	0	A₂	0.9563
970.2	10.31	4.815	B₁	0.9563
940	10.64	1.875	B₂	0.9563
938.8	10.65	1.181	B₁	0.9563
928	10.78	0	A₂	0.9563
917.9	10.89	0	A₂	0.9563
914.6	10.93	2.991	A₁	0.9563
910	10.99	19.22	B₁	0.9563
868.1	11.52	4.285	B₂	0.9563
866.2	11.55	0	A₂	0.9563
825.5	12.11	71.02	B₁	0.9563
801.3	12.48	1.369	A₁	0.9563
779.7	12.83	0	A₂	0.9563
760.1	13.16	0.076	B₁	0.9563
751.4	13.31	0.8404	A₁	0.9563
751.4	13.31	82.39	B₁	0.9563
741.4	13.49	0	A₂	0.9563
710.2	14.08	0	A₂	0.9563
681.9	14.66	4.281	B₂	0.9563
661.7	15.11	4.953	A₁	0.9563
610.1	16.39	0	A₂	0.9563
601.9	16.61	3.244	B₁	0.9563
599.4	16.68	6.888	A₁	0.9563
584.7	17.1	2.968	B₂	0.9563
551.8	18.12	5.421	A₁	0.9563
535.5	18.67	0.8911	B₂	0.9563
530.8	18.84	0	A₂	0.9563
478.3	20.91	2.594	B₂	0.9563
453.6	22.04	2.627	B₁	0.9563
449.1	22.27	2.604	A₁	0.9563
445.4	22.45	14.96	B₁	0.9563
432.7	23.11	0	A₂	0.9563
397.8	25.14	0.9819	B₁	0.9563
308.6	32.41	2.933	B₁	0.9563
307	32.58	1.171	B₂	0.9563
282.9	35.35	0.6092	A₁	0.9563
275	36.36	0	A₂	0.9563
205.3	48.71	0	A₂	0.9563
164.2	60.9	3.947	B₁	0.9563
154.6	64.69	0.4215	B₁	0.9563
134.4	74.41	1.466	B₂	0.9563
80.61	124.1	0	A₂	0.9563
57.53	173.8	2.14	B₁	0.9563

Vibrations

Note(s):

# becke3lyp/4-31G freq scfcyc=255 scf=(novaracc,conver=8)
# int=(grid ultrafine) iop(5/22=1012,5/37=

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