NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3072	3.255	0	A₁'	0.9595
3071	3.256	164	E'	0.9595
3071	3.256	164	E'	0.9595
3069	3.258	18.75	E'	0.9595
3069	3.258	18.75	E'	0.9595
3069	3.258	0	A₂'	0.9595
3053	3.276	0	A₁'	0.9595
3052	3.276	6.979	E'	0.9595
3052	3.276	6.979	E'	0.9595
3050	3.278	21.95	E'	0.9595
3050	3.278	21.95	E'	0.9595
3049	3.28	0	A₁'	0.9595
3049	3.28	0	A₂'	0.9595
3048	3.281	0.9554	E'	0.9595
3048	3.281	0.9554	E'	0.9595
1586	6.305	0	A₁'	0.9523
1580	6.331	22.14	E'	0.9523
1580	6.331	22.14	E'	0.9523
1558	6.417	0	A₂'	0.9523
1552	6.444	2.17	E'	0.9523
1552	6.444	2.17	E'	0.9523
1546	6.468	0.0767	E'	0.9523
1546	6.468	0.0766	E'	0.9523
1535	6.514	0	A₁'	0.9523
1489	6.717	0.3386	E'	0.9523
1489	6.717	0.3385	E'	0.9523
1478	6.765	0.0035	E'	0.9523
1478	6.765	0.0035	E'	0.9523
1472	6.794	0	A₂'	0.9523
1445	6.921	0	A₁'	0.9523
1443	6.928	0	A₂'	0.9523
1431	6.987	1.388	E'	0.9523
1431	6.987	1.388	E'	0.9523
1418	7.054	7.113	E'	0.9523
1418	7.054	7.111	E'	0.9523
1401	7.14	0.9932	E'	0.9523
1401	7.14	0.993	E'	0.9523
1390	7.193	0	A₁'	0.9523
1384	7.225	0	A₂'	0.9523
1379	7.253	7.588	E'	0.9523
1379	7.253	7.589	E'	0.9523
1360	7.353	1.037	E'	0.9523
1360	7.353	1.037	E'	0.9523
1356	7.373	0	A₁'	0.9523
1341	7.456	0	A₂'	0.9523
1328	7.533	0	A₂'	0.9523
1308	7.644	3.168	E'	0.9523
1308	7.644	3.168	E'	0.9523
1304	7.667	0	A₁'	0.9523
1293	7.737	0.6806	E'	0.9523
1293	7.737	0.6806	E'	0.9523
1244	8.038	0	A₁'	0.9523
1230	8.131	2.464	E'	0.9523
1230	8.131	2.464	E'	0.9523
1216	8.221	11.17	E'	0.9523
1216	8.221	11.17	E'	0.9523
1209	8.27	0	A₂'	0.9523
1205	8.301	0.9996	E'	0.9523
1205	8.301	0.9998	E'	0.9523
1176	8.502	10.18	E'	0.9523
1176	8.502	10.18	E'	0.9523
1164	8.589	0	A₂'	0.9523
1152	8.681	1.732	E'	0.9523
1152	8.681	1.732	E'	0.9523
1145	8.73	0	A₁'	0.9523
1140	8.769	0	A₂'	0.9523
1074	9.313	0.0267	E'	0.9523
1074	9.313	0.0266	E'	0.9523
1062	9.418	0.5631	E'	0.9563
1062	9.418	0.5628	E'	0.9563
1052	9.508	0	A₁'	0.9563
970.4	10.3	0.0012	A₂"	0.9563
968.3	10.33	0	E"	0.9563
968.3	10.33	0	E"	0.9563
955.2	10.47	0	E"	0.9563
955.2	10.47	0	E"	0.9563
952.9	10.49	0	A₁"	0.9563
924.3	10.82	0	A₂'	0.9563
916.6	10.91	0	A₁'	0.9563
906.4	11.03	0.7046	E'	0.9563
906.4	11.03	0.7045	E'	0.9563
883.8	11.31	170.8	A₂"	0.9563
876.1	11.41	0	E"	0.9563
876.1	11.41	0	E"	0.9563
849.5	11.77	0	A₂'	0.9563
847.3	11.8	1.669	E'	0.9563
847.3	11.8	1.67	E'	0.9563
831.5	12.03	0	E"	0.9563
831.5	12.03	0	E"	0.9563
815.1	12.27	48.96	A₂"	0.9563
794.2	12.59	0	A₁"	0.9563
780.5	12.81	0	E"	0.9563
780.5	12.81	0	E"	0.9563
775.7	12.89	2.399	A₂"	0.9563
772.3	12.95	0	E"	0.9563
772.3	12.95	0	E"	0.9563
742.6	13.47	1.046	E'	0.9563
742.6	13.47	1.046	E'	0.9563
736	13.59	0	E"	0.9563
736	13.59	0	E"	0.9563
721.7	13.86	0	A₁'	0.9563
706.4	14.16	2.32	A₂"	0.9563
691.7	14.46	0.5687	E'	0.9563
691.7	14.46	0.5686	E'	0.9563
686.2	14.57	0	A₁"	0.9563
660.9	15.13	0.0181	E'	0.9563
660.9	15.13	0.0181	E'	0.9563
622.6	16.06	28.34	A₂"	0.9563
621.2	16.1	0	E"	0.9563
621.2	16.1	0	E"	0.9563
593.3	16.86	0	A₂'	0.9563
579.2	17.27	0	E"	0.9563
579.2	17.27	0	E"	0.9563
575.5	17.38	1.063	E'	0.9563
575.5	17.38	1.063	E'	0.9563
572.2	17.48	0	A₁'	0.9563
553.2	18.08	0.0151	A₂"	0.9563
550.6	18.16	0	E"	0.9563
550.6	18.16	0	E"	0.9563
527.3	18.96	0.0153	E'	0.9563
527.3	18.96	0.0153	E'	0.9563
522.4	19.14	0	A₂'	0.9563
481.9	20.75	0	A₁"	0.9563
466.7	21.43	0	E"	0.9563
466.7	21.43	0	E"	0.9563
466.1	21.46	0	A₁'	0.9563
450.9	22.18	0.7489	E'	0.9563
450.9	22.18	0.7489	E'	0.9563
396.9	25.2	0	A₂'	0.9563
381.4	26.22	0.1809	A₂"	0.9563
375.4	26.64	0	A₁'	0.9563
355.2	28.15	0	A₁"	0.9563
339.4	29.46	0	E"	0.9563
339.4	29.46	0	E"	0.9563
328.5	30.44	8.247	A₂"	0.9563
300.8	33.24	2.63	E'	0.9563
300.8	33.24	2.63	E'	0.9563
291.3	34.32	1.813	E'	0.9563
291.3	34.32	1.813	E'	0.9563
289.8	34.5	0	E"	0.9563
289.8	34.5	0	E"	0.9563
212.1	47.14	0	E"	0.9563
212.1	47.14	0	E"	0.9563
175.4	57	0	E"	0.9563
175.4	57	0	E"	0.9563
148.9	67.15	0.263	A₂"	0.9563
109.1	91.63	0	A₁"	0.9563
75.52	132.4	2.984	A₂"	0.9563
57.03	175.3	0	E"	0.9563
57.03	175.3	0	E"	0.9563

Vibrations

Note(s):

# b3lyp/4-31G freq guess=check geom=check int=grid=ultrafine
# pop=re gfprint

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