NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3046	3.283	0	A_G	0.9595
3045	3.284	320	B_U	0.9595
3036	3.294	296	B_U	0.9595
3036	3.294	0	A_G	0.9595
3031	3.3	0	A_G	0.9595
3030	3.3	36.2	B_U	0.9595
3019	3.313	0	A_G	0.9595
3019	3.313	38.6	B_U	0.9595
3010	3.323	0	A_G	0.9595
3009	3.323	2.83	B_U	0.9595
3007	3.325	0	A_G	0.9595
3007	3.325	88.8	B_U	0.9595
1579	6.335	0	A_G	0.9523
1566	6.385	153	B_U	0.9523
1536	6.512	0	A_G	0.9523
1535	6.516	111	B_U	0.9523
1532	6.526	0	A_G	0.9523
1504	6.65	0	A_G	0.9523
1498	6.676	12.6	B_U	0.9523
1474	6.784	0.632	B_U	0.9523
1436	6.964	0	A_G	0.9523
1431	6.986	10.5	B_U	0.9523
1431	6.99	0	A_G	0.9523
1398	7.151	7.05	B_U	0.9523
1396	7.161	15.3	B_U	0.9523
1386	7.213	0	A_G	0.9523
1362	7.343	0	A_G	0.9523
1342	7.452	0	A_G	0.9523
1339	7.47	80.2	B_U	0.9523
1319	7.584	0	A_G	0.9523
1318	7.589	36.9	B_U	0.9523
1302	7.681	180	B_U	0.9523
1278	7.826	0	A_G	0.9523
1254	7.977	0	A_G	0.9523
1250	8.002	116	B_U	0.9523
1223	8.177	62.9	B_U	0.9523
1207	8.287	0	A_G	0.9523
1176	8.506	18.6	B_U	0.9523
1175	8.511	0	A_G	0.9523
1163	8.596	0	A_G	0.9523
1159	8.625	0.378	B_U	0.9523
1144	8.739	0	A_G	0.9523
1133	8.822	7	B_U	0.9523
1078	9.28	0	A_G	0.9523
1074	9.313	0.906	B_U	0.9523
1057	9.458	13	B_U	0.9563
1034	9.674	0	A_G	0.9563
977	10.24	0	A_G	0.9563
946.3	10.57	2.15	B_U	0.9563
927.5	10.78	0	B_G	0.9563
925.4	10.81	0.529	A_U	0.9563
920.2	10.87	0	B_G	0.9563
920	10.87	0.504	A_U	0.9563
886.7	11.28	18.9	B_U	0.9563
832.6	12.01	0	B_G	0.9563
827.3	12.09	136	A_U	0.9563
814.4	12.28	0	A_G	0.9563
810.1	12.34	0	B_G	0.9563
806.1	12.41	4.97	A_U	0.9563
784.4	12.75	0	B_G	0.9563
781.6	12.79	1.31	A_U	0.9563
767.7	13.03	0	B_G	0.9563
754	13.26	10.8	B_U	0.9563
752.1	13.3	1.14	A_U	0.9563
747.3	13.38	0	A_G	0.9563
732.8	13.65	6.35	B_U	0.9563
713.9	14.01	54.2	A_U	0.9563
713.1	14.02	0	B_G	0.9563
682.5	14.65	0	B_G	0.9563
674.1	14.84	4.38	A_U	0.9563
646.1	15.48	0	A_G	0.9563
621.5	16.09	0	B_G	0.9563
596.4	16.77	0.0934	B_U	0.9563
563.9	17.73	0.585	A_U	0.9563
552.7	18.09	18.7	B_U	0.9563
547	18.28	0	A_G	0.9563
536.7	18.63	3.89	A_U	0.9563
518.8	19.28	0	B_G	0.9563
518	19.3	0	A_G	0.9563
499	20.04	0	B_G	0.9563
496.1	20.16	1.21	B_U	0.9563
466.6	21.43	1.32	A_U	0.9563
465.8	21.47	4.47	B_U	0.9563
444.8	22.48	0	A_G	0.9563
379.1	26.38	0	B_G	0.9563
378.6	26.41	0	A_G	0.9563
336.3	29.74	0	A_G	0.9563
314.8	31.76	1.63	A_U	0.9563
281.4	35.53	0	B_G	0.9563
269.1	37.15	0.0151	A_U	0.9563
257.8	38.79	8.56	B_U	0.9563
188.7	53	0	B_G	0.9563
182.8	54.71	2.02	A_U	0.9563
163.6	61.13	0	B_G	0.9563
93.31	107.2	0.214	A_U	0.9563
66.7	149.9	0.03	A_U	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:

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, 282, 7, 2025 10.3847/1538-4365/ae1c38 — 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
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