NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3120	3.205	9.85	A'	0.9597
3104	3.222	29.1	A'	0.9597
3103	3.223	15.3	A'	0.9597
3089	3.237	6.78	A'	0.9597
3086	3.24	5.06	A'	0.9597
3083	3.243	11.7	A'	0.9597
3076	3.251	42.8	A'	0.9597
3075	3.252	43.2	A'	0.9597
3068	3.26	69.1	A'	0.9597
3067	3.261	31.4	A'	0.9597
3061	3.267	21	A'	0.9597
3060	3.268	5.84	A'	0.9597
3055	3.273	11.2	A'	0.9597
3054	3.274	13.8	A'	0.9597
3051	3.278	3.24	A'	0.9597
3050	3.279	2.99	A'	0.9597
3050	3.279	0.846	A'	0.9597
3048	3.281	6.32	A'	0.9597
3045	3.284	15.9	A'	0.9597
3044	3.285	5.45	A'	0.9597
1632	6.127	3.66	A'	0.9691
1625	6.152	0.115	A'	0.9691
1623	6.16	4.18	A'	0.9691
1619	6.178	0.0564	A'	0.9691
1612	6.202	1.18	A'	0.9691
1611	6.206	1.64	A'	0.9691
1602	6.241	1.73	A'	0.9691
1591	6.285	2.63	A'	0.9691
1562	6.402	0.0359	A'	0.9691
1561	6.407	1.96	A'	0.9691
1528	6.547	19.8	A'	0.9691
1525	6.559	0.0296	A'	0.9691
1503	6.653	15.9	A'	0.9691
1487	6.725	11.3	A'	0.9691
1474	6.783	5.71	A'	0.9691
1464	6.831	4.31	A'	0.9691
1443	6.932	0.55	A'	0.9691
1440	6.945	8.11	A'	0.9691
1435	6.97	5.65	A'	0.9691
1429	7	2.06	A'	0.9691
1424	7.021	5.46	A'	0.9691
1419	7.049	5.1	A'	0.9691
1387	7.21	3.37	A'	0.9691
1378	7.256	2.92	A'	0.9691
1363	7.339	0.248	A'	0.9691
1359	7.36	2	A'	0.9691
1349	7.414	1.09	A'	0.9691
1343	7.446	0.507	A'	0.9691
1333	7.5	4.33	A'	0.9691
1322	7.565	0.573	A'	0.9691
1294	7.727	0.393	A'	0.9691
1281	7.809	5.14	A'	0.9691
1276	7.84	3.25	A'	0.9691
1273	7.854	0.132	A'	0.9691
1256	7.959	0.228	A'	0.9691
1250	7.998	2.07	A'	0.9691
1242	8.049	7.88	A'	0.9691
1225	8.163	1.54	A'	0.9691
1224	8.17	10.8	A'	0.9691
1216	8.222	2.72	A'	0.9691
1203	8.313	1.68	A'	0.9691
1195	8.366	2.69	A'	0.9691
1179	8.48	3.17	A'	0.9691
1173	8.523	2.03	A'	0.9691
1169	8.552	0.373	A'	0.9691
1161	8.617	0.279	A'	0.9691
1157	8.645	2.53	A'	0.9691
1148	8.707	0.493	A'	0.9691
1141	8.762	0.683	A'	0.9691
1122	8.912	0.496	A'	0.9691
1100	9.089	0.454	A'	0.9691
1087	9.202	0.126	A'	0.9794
1051	9.513	3.41	A'	0.9794
1046	9.561	3.7	A'	0.9794
1016	9.84	0.616	A'	0.9794
981.2	10.19	0.038	A'	0.9794
965.5	10.36	0.0906	A"	0.9794
965.1	10.36	0.0045	A"	0.9794
963.9	10.37	3.45	A'	0.9794
958.1	10.44	0.0037	A"	0.9794
952.3	10.5	0.054	A"	0.9794
944	10.59	0.0181	A"	0.9794
931.3	10.74	0.302	A"	0.9794
924	10.82	4.88	A"	0.9794
921	10.86	3.36	A"	0.9794
895.2	11.17	5.73	A'	0.9794
893.1	11.2	41.7	A"	0.9794
884	11.31	0.27	A"	0.9794
870.2	11.49	4.41	A'	0.9794
865.4	11.56	1.92	A'	0.9794
864.2	11.57	11	A"	0.9794
861	11.61	13.9	A"	0.9794
853.5	11.72	29	A"	0.9794
837.9	11.93	1.79	A'	0.9794
826.8	12.09	0.0663	A"	0.9794
817.5	12.23	0.383	A"	0.9794
815.8	12.26	34.1	A"	0.9794
805.6	12.41	0.107	A"	0.9794
804.1	12.44	1.3	A'	0.9794
792.7	12.62	17.8	A"	0.9794
781.7	12.79	0.121	A"	0.9794
774.7	12.91	0.664	A"	0.9794
770.6	12.98	1.59	A'	0.9794
759.7	13.16	0.409	A"	0.9794
749.4	13.34	51.8	A"	0.9794
742.9	13.46	15.1	A"	0.9794
738.4	13.54	3.33	A'	0.9794
730.1	13.7	0.984	A'	0.9794
722.3	13.84	3.39	A"	0.9794
703.4	14.22	1.79	A'	0.9794
699.4	14.3	4.71	A"	0.9794
692.4	14.44	12.3	A'	0.9794
661.5	15.12	0.121	A"	0.9794
650.9	15.36	1.09	A'	0.9794
632	15.82	1.13	A'	0.9794
620.6	16.11	0.185	A"	0.9794
585.6	17.08	4	A'	0.9794
582.5	17.17	1.98	A"	0.9794
578	17.3	7.72	A'	0.9794
557.2	17.95	0.11	A"	0.9794
550.6	18.16	0.711	A'	0.9794
541.7	18.46	1.52	A"	0.9794
526.7	18.99	0.0585	A"	0.9794
526.4	19	2.56	A'	0.9794
514.6	19.43	0.264	A"	0.9794
510.4	19.59	6.3	A'	0.9794
508.8	19.65	4.77	A'	0.9794
484.2	20.65	0.395	A"	0.9794
483.5	20.68	0.305	A'	0.9794
479.8	20.84	1.53	A'	0.9794
437.5	22.86	9.41	A"	0.9794
435.3	22.97	3.21	A'	0.9794
423.2	23.63	0.519	A"	0.9794
415.1	24.09	0.486	A"	0.9794
402.2	24.87	1.66	A'	0.9794
392.7	25.47	0.0606	A"	0.9794
336.9	29.68	0.482	A'	0.9794
334.3	29.91	0.94	A"	0.9794
312.2	32.04	0.0021	A"	0.9794
296.1	33.78	1.28	A'	0.9794
282.1	35.45	0.225	A"	0.9794
259.9	38.47	0.114	A'	0.9794
248.2	40.29	2.85	A"	0.9794
213.8	46.77	0.605	A"	0.9794
200.5	49.87	0.331	A'	0.9794
189.4	52.8	0.181	A"	0.9794
153.2	65.28	0.189	A"	0.9794
139.9	71.5	0.0357	A"	0.9794
130.8	76.43	0.227	A'	0.9794
104.1	96.06	0.108	A"	0.9794
95.21	105	0.136	A"	0.9794
69.43	144	0.602	A"	0.9794
50.59	197.7	0.0309	A'	0.9794
46.38	215.6	0.0003	A"	0.9794
24.96	400.6	0.0694	A"	0.9794
20.74	482.1	0.0001	A"	0.9794

Vibrations

Note(s):

#b3lyp/6-31G* freq guess=check geom=check scf=(xqc,MaxConventional=64 maxcycles=128)

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