NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3124	3.201	11.7	A'	0.9595
3112	3.214	53.7	A'	0.9595
3105	3.221	41	A'	0.9595
3096	3.23	12.4	A'	0.9595
3092	3.235	0.773	A'	0.9595
3083	3.243	73.8	A'	0.9595
3082	3.245	1.44	A'	0.9595
3075	3.252	33.7	A'	0.9595
3073	3.255	56.3	A'	0.9595
3069	3.258	6.56	A'	0.9595
3069	3.259	57.5	A'	0.9595
3068	3.259	18.8	A'	0.9595
3059	3.269	1.41	A'	0.9595
3058	3.27	0.868	A'	0.9595
3054	3.275	3.67	A'	0.9595
3049	3.279	22.6	A'	0.9595
3049	3.28	0.0809	A'	0.9595
3047	3.282	2.23	A'	0.9595
3045	3.284	11	A'	0.9595
3044	3.285	1.93	A'	0.9595
1611	6.206	5.52	A'	0.9523
1603	6.24	0.014	A'	0.9523
1598	6.258	0.245	A'	0.9523
1590	6.289	0.0192	A'	0.9523
1585	6.308	0.556	A'	0.9523
1578	6.338	0.863	A'	0.9523
1560	6.412	0.277	A'	0.9523
1555	6.431	0.183	A'	0.9523
1545	6.472	0.0759	A'	0.9523
1526	6.552	1.05	A'	0.9523
1514	6.607	4.9	A'	0.9523
1508	6.632	5.83	A'	0.9523
1489	6.715	31.8	A'	0.9523
1482	6.747	15.5	A'	0.9523
1457	6.862	0.66	A'	0.9523
1449	6.9	0.321	A'	0.9523
1444	6.926	8.55	A'	0.9523
1437	6.961	0.47	A'	0.9523
1431	6.989	51.3	A'	0.9523
1420	7.044	5.76	A'	0.9523
1406	7.111	2.06	A'	0.9523
1380	7.244	3.04	A'	0.9523
1378	7.256	2.7	A'	0.9523
1367	7.314	1.8	A'	0.9523
1348	7.421	0.467	A'	0.9523
1333	7.502	3.6	A'	0.9523
1329	7.522	3.94	A'	0.9523
1317	7.591	1.18	A'	0.9523
1313	7.617	0.439	A'	0.9523
1302	7.679	0.428	A'	0.9523
1298	7.704	2.65	A'	0.9523
1291	7.748	1.28	A'	0.9523
1285	7.78	1	A'	0.9523
1280	7.813	4.09	A'	0.9523
1273	7.853	9.39	A'	0.9523
1259	7.946	1.29	A'	0.9523
1249	8.009	2.68	A'	0.9523
1232	8.117	0.48	A'	0.9523
1213	8.242	3.4	A'	0.9523
1206	8.289	2.91	A'	0.9523
1200	8.337	0.465	A'	0.9523
1194	8.377	0.207	A'	0.9523
1190	8.406	0.0014	A'	0.9523
1183	8.451	3.11	A'	0.9523
1178	8.489	0.302	A'	0.9523
1168	8.562	0.266	A'	0.9523
1151	8.687	3.71	A'	0.9523
1128	8.862	0.414	A'	0.9523
1120	8.93	2.96	A'	0.9523
1115	8.967	0.0001	A'	0.9523
1101	9.083	0.0249	A'	0.9523
1059	9.439	2.19	A'	0.9563
1052	9.506	3.94	A'	0.9563
1032	9.694	2.63	A'	0.9563
1003	9.971	0.787	A'	0.9563
998.2	10.02	2.21	A'	0.9563
987.5	10.13	0.0004	A"	0.9563
986.1	10.14	0.563	A'	0.9563
982.9	10.17	0.0046	A"	0.9563
978.9	10.22	0	A"	0.9563
975	10.26	0.0938	A"	0.9563
957.2	10.45	5.54	A"	0.9563
940.1	10.64	3.19	A"	0.9563
931.1	10.74	0.0028	A"	0.9563
919.3	10.88	2.21	A'	0.9563
912.6	10.96	7.58	A"	0.9563
905.7	11.04	0.958	A'	0.9563
904.4	11.06	84.4	A"	0.9563
884.4	11.31	3.9	A"	0.9563
875.4	11.42	2.45	A"	0.9563
865.2	11.56	7.6	A"	0.9563
860.6	11.62	0.197	A"	0.9563
851.9	11.74	1.19	A"	0.9563
846.4	11.81	5.97	A"	0.9563
841	11.89	8.21	A'	0.9563
837.1	11.95	0.155	A"	0.9563
829.9	12.05	0.16	A'	0.9563
791.7	12.63	15.2	A"	0.9563
787.8	12.69	0.0253	A'	0.9563
772.9	12.94	1.3	A"	0.9563
764.6	13.08	0.0059	A"	0.9563
758.6	13.18	0.0278	A'	0.9563
758.4	13.18	0.0179	A"	0.9563
755.1	13.24	65.6	A"	0.9563
750.8	13.32	17.6	A"	0.9563
746.2	13.4	0.954	A'	0.9563
738.9	13.53	39.4	A"	0.9563
728.7	13.72	2.9	A'	0.9563
725.8	13.78	0.393	A"	0.9563
715.7	13.97	25.7	A"	0.9563
699.3	14.3	1.24	A'	0.9563
687.7	14.54	0.51	A"	0.9563
676.6	14.78	0.4	A'	0.9563
643	15.55	0.118	A'	0.9563
634.5	15.76	2.05	A'	0.9563
628.3	15.92	2.94	A'	0.9563
624.6	16.01	3.69	A"	0.9563
610.6	16.38	0.247	A'	0.9563
583.1	17.15	9.48	A'	0.9563
576	17.36	2.11	A'	0.9563
561.7	17.8	1.3	A"	0.9563
555.5	18	0.0014	A"	0.9563
536.9	18.63	0.653	A"	0.9563
532	18.8	2.7	A'	0.9563
525	19.05	0.209	A"	0.9563
498.4	20.06	2.42	A'	0.9563
474.4	21.08	0.74	A'	0.9563
469.2	21.31	5.93	A"	0.9563
461.9	21.65	7.36	A"	0.9563
456.4	21.91	0.0933	A"	0.9563
437	22.89	0.229	A'	0.9563
425.8	23.48	4.8	A"	0.9563
413.8	24.17	0.911	A"	0.9563
404.5	24.72	0.693	A'	0.9563
390.6	25.6	0.567	A"	0.9563
356.7	28.04	0.487	A"	0.9563
352.8	28.34	0.0851	A'	0.9563
344.6	29.02	2.86	A'	0.9563
308.8	32.39	1.31	A"	0.9563
295.3	33.86	0.185	A'	0.9563
288.8	34.63	0.106	A"	0.9563
270	37.04	0.0571	A"	0.9563
253.3	39.49	0.0502	A'	0.9563
203.9	49.04	0.0007	A"	0.9563
192.9	51.85	0.0133	A"	0.9563
178.8	55.93	0.49	A'	0.9563
150.4	66.5	0.216	A'	0.9563
144.2	69.36	0.236	A"	0.9563
131.7	75.92	0.216	A"	0.9563
93.11	107.4	0.945	A"	0.9563
78.64	127.2	0.0383	A"	0.9563
58.65	170.5	0.0498	A'	0.9563
57.52	173.8	0.0632	A"	0.9563
45.88	218	0.164	A"	0.9563
30.16	331.6	0.0909	A"	0.9563
14.37	695.7	0.012	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