NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3101	3.225	32.22	A₁	0.9597
3098	3.228	32.17	B₂	0.9597
3085	3.242	0.0049	A₁	0.9597
3083	3.244	26.95	B₂	0.9597
3075	3.252	19.58	A₁	0.9597
3074	3.253	46.27	B₂	0.9597
3063	3.265	41.38	A₁	0.9597
3062	3.266	1.538	B₂	0.9597
3060	3.268	3.256	A₁	0.9597
3055	3.274	25.79	A₁	0.9597
3052	3.277	0.3344	B₂	0.9597
3050	3.279	0.0032	A₁	0.9597
3048	3.281	0.0012	B₂	0.9597
1602	6.241	2.272	A₁	0.9691
1600	6.251	0.1166	B₂	0.9691
1585	6.308	8.952	A₁	0.9691
1569	6.372	0.6997	B₂	0.9691
1553	6.437	3.418	A₁	0.9691
1544	6.478	1.932	B₂	0.9691
1510	6.622	0.0018	A₁	0.9691
1508	6.631	0.9604	B₂	0.9691
1485	6.734	5.157	A₁	0.9691
1455	6.875	27.49	B₂	0.9691
1444	6.927	1.844	B₂	0.9691
1428	7.002	1.782	B₂	0.9691
1418	7.055	1.467	A₁	0.9691
1394	7.176	0.2152	A₁	0.9691
1372	7.286	4.815	A₁	0.9691
1339	7.47	0.822	A₁	0.9691
1336	7.484	0.5663	B₂	0.9691
1319	7.583	0.023	B₂	0.9691
1291	7.744	0.4895	B₂	0.9691
1281	7.806	0.6376	A₁	0.9691
1264	7.914	0.7903	B₂	0.9691
1249	8.006	7.373	A₁	0.9691
1228	8.146	0.7062	B₂	0.9691
1207	8.287	2.237	A₁	0.9691
1202	8.32	0.9005	B₂	0.9691
1174	8.52	0.1436	B₂	0.9691
1159	8.631	0.3689	B₂	0.9691
1159	8.631	0.3316	A₁	0.9691
1137	8.794	0.003	B₂	0.9691
1136	8.799	1.758	A₁	0.9691
1118	8.941	2.499	A₁	0.9691
1086	9.212	0.4276	A₁	0.9794
1080	9.259	0.1104	B₂	0.9794
1048	9.54	0.0519	A₁	0.9794
1044	9.578	6.46	B₂	0.9794
994.9	10.05	0.0964	A₁	0.9794
958.4	10.43	0.0437	B₁	0.9794
957.7	10.44	0	A₂	0.9794
943	10.6	1.243	B₁	0.9794
918.9	10.88	0	A₂	0.9794
914.4	10.94	2.867	B₁	0.9794
892.8	11.2	0.0056	A₁	0.9794
868.1	11.52	22.12	B₁	0.9794
868.1	11.52	0	A₂	0.9794
857	11.67	1.15	B₂	0.9794
855.2	11.69	0	A₂	0.9794
833	12	20.96	B₁	0.9794
816.6	12.25	0.0235	B₁	0.9794
801	12.48	1.001	B₂	0.9794
796.4	12.56	0	A₂	0.9794
784.6	12.75	0.8631	A₁	0.9794
758.9	13.18	0	A₂	0.9794
753.6	13.27	84.74	B₁	0.9794
735.9	13.59	21.35	B₁	0.9794
730.8	13.68	0	A₂	0.9794
726	13.77	8.318	B₁	0.9794
711	14.07	0.6596	B₂	0.9794
661.7	15.11	0.3704	A₁	0.9794
624	16.03	0.0003	A₁	0.9794
615.1	16.26	6.673	B₂	0.9794
613.8	16.29	0.0042	B₁	0.9794
613.2	16.31	0	A₂	0.9794
533.4	18.75	8.068	B₂	0.9794
530.2	18.86	0.0057	B₁	0.9794
526.5	18.99	0.0196	A₁	0.9794
513.4	19.48	0	A₂	0.9794
501.4	19.94	1.322	B₂	0.9794
487.4	20.52	4.756	B₁	0.9794
459.8	21.75	0.3481	A₁	0.9794
438.4	22.81	0	A₂	0.9794
438.2	22.82	1.671	B₁	0.9794
373.7	26.76	0.0517	B₂	0.9794
331.8	30.13	0	A₂	0.9794
309.1	32.36	0.0046	A₁	0.9794
290.6	34.41	0.0651	B₁	0.9794
287.4	34.79	0.0364	B₂	0.9794
235.9	42.38	1.979	B₁	0.9794
212.7	47.01	0	A₂	0.9794
184.9	54.09	0.3561	A₁	0.9794
120.5	82.98	0	A₂	0.9794
104	96.2	0.9819	B₁	0.9794
76.59	130.6	0	A₂	0.9794
42.14	237.3	0.1274	B₁	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:

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