NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3104	3.222	21.5	A'	0.9595
3102	3.223	25.2	A'	0.9595
3083	3.243	0.713	A'	0.9595
3083	3.243	158	A'	0.9595
3078	3.249	10.4	A'	0.9595
3077	3.25	4.01	A'	0.9595
3069	3.259	40.5	A'	0.9595
3068	3.259	35.3	A'	0.9595
3055	3.273	2.87	A'	0.9595
3055	3.274	34.1	A'	0.9595
3054	3.275	7.79	A'	0.9595
3053	3.276	0.94	A'	0.9595
3050	3.278	9.39	A'	0.9595
3049	3.28	17	A'	0.9595
3048	3.28	5.88	A'	0.9595
3048	3.281	17	A'	0.9595
3046	3.283	4.23	A'	0.9595
3045	3.284	6.72	A'	0.9595
3045	3.284	0.911	A'	0.9595
3044	3.285	0.609	A'	0.9595
1612	6.202	6.45	A'	0.9523
1609	6.217	1.69	A'	0.9523
1599	6.253	2.32	A'	0.9523
1593	6.276	7.26	A'	0.9523
1581	6.325	6.25	A'	0.9523
1575	6.349	0.169	A'	0.9523
1567	6.382	4.8	A'	0.9523
1543	6.481	0.0711	A'	0.9523
1531	6.532	3.37	A'	0.9523
1521	6.573	0.63	A'	0.9523
1508	6.633	0.867	A'	0.9523
1500	6.667	0.165	A'	0.9523
1494	6.691	1.36	A'	0.9523
1471	6.797	0.663	A'	0.9523
1458	6.861	4.82	A'	0.9523
1450	6.896	1.54	A'	0.9523
1437	6.957	0.13	A'	0.9523
1423	7.03	0.325	A'	0.9523
1420	7.045	0.807	A'	0.9523
1408	7.105	6.28	A'	0.9523
1385	7.218	0.691	A'	0.9523
1381	7.239	0.105	A'	0.9523
1377	7.264	0.0067	A'	0.9523
1369	7.306	0.05	A'	0.9523
1361	7.346	0.612	A'	0.9523
1353	7.389	0.822	A'	0.9523
1342	7.45	10.7	A'	0.9523
1330	7.517	9.65	A'	0.9523
1324	7.55	2.37	A'	0.9523
1309	7.64	0.152	A'	0.9523
1300	7.693	1.58	A'	0.9523
1291	7.745	2.22	A'	0.9523
1283	7.792	1.48	A'	0.9523
1279	7.816	5.3	A'	0.9523
1277	7.828	13.4	A'	0.9523
1264	7.909	1.36	A'	0.9523
1263	7.916	4.74	A'	0.9523
1234	8.104	0.541	A'	0.9523
1223	8.179	8.37	A'	0.9523
1215	8.228	2.82	A'	0.9523
1204	8.305	7.83	A'	0.9523
1195	8.369	0.462	A'	0.9523
1190	8.401	0.126	A'	0.9523
1184	8.445	0.227	A'	0.9523
1171	8.54	2.8	A'	0.9523
1166	8.576	0.0417	A'	0.9523
1161	8.611	2.54	A'	0.9523
1160	8.624	0.307	A'	0.9523
1133	8.823	3.03	A'	0.9523
1126	8.884	2.34	A'	0.9523
1119	8.934	3.05	A'	0.9523
1066	9.383	0.445	A'	0.9523
1004	9.964	1.74	A'	0.9563
992.1	10.08	1.1	A'	0.9563
991.3	10.09	1.49	A'	0.9563
987.6	10.13	0.0052	A"	0.9563
987.2	10.13	0	A"	0.9563
963.8	10.38	0	A"	0.9563
958.6	10.43	5.41	A"	0.9563
958	10.44	1.65	A"	0.9563
954.8	10.47	3.5	A"	0.9563
927.1	10.79	1.76	A'	0.9563
916	10.92	1.16	A'	0.9563
915.7	10.92	1.92	A"	0.9563
911	10.98	108	A"	0.9563
900.2	11.11	3.1	A"	0.9563
891.4	11.22	0.441	A"	0.9563
884	11.31	4.78	A'	0.9563
877.9	11.39	35.7	A"	0.9563
873.8	11.44	12.7	A"	0.9563
859	11.64	0.0409	A"	0.9563
853.7	11.71	2.81	A'	0.9563
847.5	11.8	1.97	A'	0.9563
842.4	11.87	0.0047	A"	0.9563
833.3	12	0.405	A"	0.9563
828.3	12.07	17.5	A"	0.9563
818	12.22	4.43	A'	0.9563
804.4	12.43	6.52	A"	0.9563
797.2	12.54	5.86	A"	0.9563
779.2	12.83	2.95	A'	0.9563
764.8	13.08	0.342	A"	0.9563
758.8	13.18	2.55	A'	0.9563
757.5	13.2	0.0072	A"	0.9563
754.5	13.25	0.0031	A"	0.9563
742.1	13.47	16	A"	0.9563
740.5	13.5	28.3	A"	0.9563
738.8	13.54	2.22	A'	0.9563
736.3	13.58	31.1	A"	0.9563
731.6	13.67	5.39	A'	0.9563
713.3	14.02	9.57	A"	0.9563
709.6	14.09	0.63	A'	0.9563
693.5	14.42	8.94	A'	0.9563
691	14.47	4.48	A"	0.9563
643.5	15.54	0.712	A'	0.9563
637.9	15.68	3.52	A'	0.9563
628.4	15.91	2.11	A'	0.9563
615.6	16.24	3.96	A'	0.9563
609.2	16.42	0.0947	A"	0.9563
577.2	17.32	1.1	A"	0.9563
563.3	17.75	8.61	A'	0.9563
552.3	18.11	1.38	A'	0.9563
536.3	18.65	0.0229	A"	0.9563
527.1	18.97	0.0061	A"	0.9563
526.6	18.99	5.31	A'	0.9563
491.4	20.35	4.07	A'	0.9563
481.3	20.78	0.24	A"	0.9563
478.9	20.88	0.66	A'	0.9563
475.1	21.05	3.73	A'	0.9563
466.9	21.42	1.08	A"	0.9563
465.8	21.47	9.68	A"	0.9563
462.5	21.62	8.72	A"	0.9563
455.3	21.96	9.12	A"	0.9563
429	23.31	1.76	A'	0.9563
409.5	24.42	0.7	A"	0.9563
388	25.77	0.258	A'	0.9563
376.8	26.54	0.14	A"	0.9563
359.7	27.8	0.705	A"	0.9563
320.5	31.2	2.17	A'	0.9563
312.4	32.01	0.0298	A"	0.9563
305.4	32.74	1.04	A'	0.9563
297.2	33.65	0.906	A"	0.9563
255.3	39.17	0.386	A"	0.9563
233.1	42.9	0.544	A'	0.9563
228.3	43.79	0.0114	A"	0.9563
202.3	49.44	0.859	A"	0.9563
188.1	53.17	0.555	A"	0.9563
162.5	61.54	0.284	A'	0.9563
134	74.64	0.072	A'	0.9563
126.8	78.86	0.211	A"	0.9563
116	86.22	0.09	A"	0.9563
93.7	106.7	0.471	A"	0.9563
72.44	138	0.159	A"	0.9563
58.39	171.3	0.206	A'	0.9563
44.42	225.1	0.0257	A"	0.9563
34.14	292.9	0.0556	A"	0.9563
14.41	693.9	0.0572	A"	0.9563

Vibrations

Note(s):

# becke3lyp/4-31G opt=tight freq int=grid=ultrafine
# iop(5/13=1,5/22 1012,5/37=1) scf=novaracc

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