NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3111	3.215	10.8	A'	0.9595
3093	3.233	38	A'	0.9595
3089	3.238	16.4	A'	0.9595
3080	3.247	42.7	A'	0.9595
3078	3.249	60.9	A'	0.9595
3071	3.256	8.98	A'	0.9595
3070	3.257	19.1	A'	0.9595
3070	3.258	89.9	A'	0.9595
3069	3.258	31.8	A'	0.9595
3069	3.259	28.6	A'	0.9595
3061	3.267	7.46	A'	0.9595
3061	3.267	9.96	A'	0.9595
3051	3.278	4.24	A'	0.9595
3051	3.278	3.83	A'	0.9595
3049	3.279	3.72	A'	0.9595
3048	3.281	3.03	A'	0.9595
3048	3.281	10.2	A'	0.9595
3045	3.284	15.5	A'	0.9595
3045	3.285	5.69	A'	0.9595
3044	3.285	3.33	A'	0.9595
1609	6.215	4.2	A'	0.9523
1606	6.227	0.228	A'	0.9523
1600	6.251	0.946	A'	0.9523
1594	6.272	0.104	A'	0.9523
1589	6.291	1.4	A'	0.9523
1586	6.303	1.18	A'	0.9523
1578	6.339	1.1	A'	0.9523
1564	6.394	0.125	A'	0.9523
1535	6.513	0.518	A'	0.9523
1533	6.525	1.44	A'	0.9523
1519	6.584	0.908	A'	0.9523
1498	6.676	11.2	A'	0.9523
1482	6.749	25.3	A'	0.9523
1479	6.76	25.5	A'	0.9523
1461	6.844	17.8	A'	0.9523
1450	6.895	5.85	A'	0.9523
1436	6.964	9.52	A'	0.9523
1423	7.027	0.213	A'	0.9523
1421	7.036	0.974	A'	0.9523
1417	7.058	0.861	A'	0.9523
1411	7.085	1.45	A'	0.9523
1398	7.154	0.489	A'	0.9523
1382	7.237	0.135	A'	0.9523
1373	7.285	1.45	A'	0.9523
1357	7.368	2.05	A'	0.9523
1345	7.435	4.34	A'	0.9523
1331	7.513	3.4	A'	0.9523
1320	7.574	2.81	A'	0.9523
1317	7.594	5.95	A'	0.9523
1300	7.693	1.2	A'	0.9523
1292	7.74	0.251	A'	0.9523
1289	7.757	4.22	A'	0.9523
1284	7.789	5.2	A'	0.9523
1279	7.819	2.39	A'	0.9523
1259	7.945	0.185	A'	0.9523
1253	7.981	0.535	A'	0.9523
1236	8.09	0.626	A'	0.9523
1225	8.161	8.12	A'	0.9523
1220	8.197	5.47	A'	0.9523
1210	8.262	0.625	A'	0.9523
1200	8.331	0.932	A'	0.9523
1195	8.368	1.77	A'	0.9523
1189	8.408	0.0724	A'	0.9523
1182	8.46	6.75	A'	0.9523
1176	8.504	1.93	A'	0.9523
1172	8.532	0.71	A'	0.9523
1161	8.61	1.58	A'	0.9523
1152	8.68	1.15	A'	0.9523
1146	8.729	0.209	A'	0.9523
1117	8.95	1.17	A'	0.9523
1100	9.092	0.645	A'	0.9523
1094	9.142	0.542	A'	0.9523
1037	9.642	3.87	A'	0.9563
1036	9.653	3.19	A'	0.9563
993.9	10.06	0.307	A'	0.9563
985.4	10.15	0.0092	A"	0.9563
985.3	10.15	0.0009	A"	0.9563
976.6	10.24	0.192	A'	0.9563
976.1	10.24	0.0005	A"	0.9563
973.1	10.28	0.0381	A"	0.9563
971.2	10.3	0.0489	A"	0.9563
948.5	10.54	4.5	A'	0.9563
942	10.62	8.09	A"	0.9563
941.7	10.62	2.78	A"	0.9563
909.2	11	8.12	A"	0.9563
905.9	11.04	99.2	A"	0.9563
897.5	11.14	4.27	A"	0.9563
879.1	11.38	10.9	A'	0.9563
871.4	11.48	3.32	A"	0.9563
868.2	11.52	12.3	A"	0.9563
867	11.53	1.7	A'	0.9563
866.4	11.54	0.856	A"	0.9563
865.8	11.55	0.0349	A"	0.9563
848.7	11.78	2.28	A"	0.9563
846.5	11.81	5.38	A'	0.9563
819.5	12.2	0.0338	A'	0.9563
812.1	12.31	8.55	A"	0.9563
803.8	12.44	53.3	A"	0.9563
789.9	12.66	10.7	A"	0.9563
783.7	12.76	1.59	A'	0.9563
778.4	12.85	2.44	A"	0.9563
774.7	12.91	5.02	A"	0.9563
770.7	12.98	2.52	A'	0.9563
761.2	13.14	0.158	A"	0.9563
743.5	13.45	52.7	A"	0.9563
742.8	13.46	3.61	A"	0.9563
741.4	13.49	0.93	A'	0.9563
737.6	13.56	0.229	A"	0.9563
722.3	13.84	0.794	A'	0.9563
713.8	14.01	0.822	A'	0.9563
704.1	14.2	1.4	A'	0.9563
698.3	14.32	12.9	A"	0.9563
675.7	14.8	1.06	A"	0.9563
655.8	15.25	1.02	A'	0.9563
637.7	15.68	8.19	A'	0.9563
625.6	15.98	1.42	A"	0.9563
610.5	16.38	0.804	A'	0.9563
582.9	17.16	3.88	A'	0.9563
571.8	17.49	4.15	A'	0.9563
562.1	17.79	2.85	A"	0.9563
550.4	18.17	0.632	A"	0.9563
537.2	18.62	3.02	A"	0.9563
531.9	18.8	0.665	A'	0.9563
527.1	18.97	0.145	A"	0.9563
519	19.27	0.242	A'	0.9563
515.2	19.41	0.0596	A"	0.9563
503.6	19.86	4.21	A'	0.9563
487.7	20.51	0.0236	A'	0.9563
457.4	21.86	7.02	A"	0.9563
457.2	21.87	2.02	A'	0.9563
429	23.31	2.22	A'	0.9563
428.8	23.32	0.0186	A"	0.9563
425.3	23.51	7.92	A"	0.9563
412.5	24.24	0.795	A"	0.9563
400.4	24.97	1.42	A'	0.9563
392.9	25.45	0.191	A"	0.9563
348.3	28.71	0.387	A"	0.9563
336.6	29.71	2.99	A'	0.9563
322.5	31.01	2.49	A"	0.9563
302.4	33.07	0.128	A'	0.9563
280.4	35.67	1.45	A"	0.9563
258.3	38.71	0.032	A'	0.9563
257	38.91	0.375	A"	0.9563
211.7	47.25	0.212	A"	0.9563
209.1	47.83	0.67	A"	0.9563
183.4	54.53	0.17	A'	0.9563
164.6	60.76	0.698	A"	0.9563
140.4	71.22	0.25	A"	0.9563
118.4	84.43	0.146	A'	0.9563
103.3	96.79	0.546	A"	0.9563
98.49	101.5	0	A"	0.9563
65.77	152	0.237	A"	0.9563
54.53	183.4	0.0455	A'	0.9563
54.02	185.1	0.0405	A"	0.9563
26.24	381.1	0.0409	A"	0.9563
20.31	492.3	0.069	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