NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3107	3.219	9.39	A'	0.9597
3106	3.219	1.14	A'	0.9597
3102	3.224	2.09	A'	0.9597
3097	3.229	3.58	A'	0.9597
3096	3.23	0.0216	A'	0.9597
3094	3.232	5.44	A'	0.9597
3092	3.234	0.881	A'	0.9597
3091	3.235	0.113	A'	0.9597
3090	3.237	2.29	A'	0.9597
3089	3.237	1.28	A'	0.9597
3085	3.241	1	A'	0.9597
3084	3.243	1.78	A'	0.9597
3083	3.244	0.502	A'	0.9597
3082	3.245	1.38	A'	0.9597
3081	3.246	0.0007	A'	0.9597
3080	3.247	0.743	A'	0.9597
3077	3.249	1.3	A'	0.9597
3077	3.25	0.186	A'	0.9597
3076	3.251	1.65	A'	0.9597
3073	3.254	0.384	A'	0.9597
1596	6.266	1.6	A'	0.9691
1593	6.279	21.9	A'	0.9691
1578	6.338	152	A'	0.9691
1575	6.348	168	A'	0.9691
1562	6.401	570	A'	0.9691
1552	6.444	126	A'	0.9691
1541	6.489	74.4	A'	0.9691
1539	6.498	1.6e+3	A'	0.9691
1523	6.568	1.21	A'	0.9691
1519	6.584	154	A'	0.9691
1517	6.593	22.7	A'	0.9691
1493	6.697	71.9	A'	0.9691
1488	6.719	83.1	A'	0.9691
1477	6.769	218	A'	0.9691
1466	6.819	0.152	A'	0.9691
1455	6.871	2.6	A'	0.9691
1445	6.92	180	A'	0.9691
1434	6.974	259	A'	0.9691
1430	6.991	47.1	A'	0.9691
1424	7.024	58	A'	0.9691
1423	7.028	38	A'	0.9691
1414	7.073	164	A'	0.9691
1391	7.188	80.8	A'	0.9691
1374	7.278	6.92	A'	0.9691
1362	7.34	141	A'	0.9691
1358	7.362	290	A'	0.9691
1349	7.412	638	A'	0.9691
1341	7.459	1.02e+3	A'	0.9691
1321	7.569	292	A'	0.9691
1310	7.631	20	A'	0.9691
1297	7.711	137	A'	0.9691
1295	7.719	17.4	A'	0.9691
1286	7.776	11.2	A'	0.9691
1280	7.813	3.61	A'	0.9691
1264	7.909	10.2	A'	0.9691
1253	7.981	9.73	A'	0.9691
1242	8.052	17.5	A'	0.9691
1230	8.132	146	A'	0.9691
1222	8.187	320	A'	0.9691
1215	8.233	120	A'	0.9691
1204	8.307	34.2	A'	0.9691
1202	8.32	27.1	A'	0.9691
1192	8.389	197	A'	0.9691
1189	8.41	370	A'	0.9691
1178	8.491	58	A'	0.9691
1168	8.56	11.1	A'	0.9691
1157	8.644	93.9	A'	0.9691
1140	8.773	199	A'	0.9691
1133	8.829	215	A'	0.9691
1121	8.92	13.8	A'	0.9691
1101	9.079	0.0177	A'	0.9691
1085	9.221	90.2	A'	0.9691
1048	9.546	32.3	A'	0.9794
1039	9.62	40.4	A'	0.9794
1025	9.755	20.6	A'	0.9794
1006	9.941	0.0013	A"	0.9794
1001	9.993	0.162	A"	0.9794
982.5	10.18	0.158	A"	0.9794
982.1	10.18	0.0139	A"	0.9794
979.4	10.21	0.352	A"	0.9794
971	10.3	4.26	A"	0.9794
966.7	10.34	8.16	A'	0.9794
959.1	10.43	2.89	A"	0.9794
923.9	10.82	10.5	A"	0.9794
915.8	10.92	14.2	A'	0.9794
908.4	11.01	86.7	A"	0.9794
903.5	11.07	0.757	A"	0.9794
900.2	11.11	20.3	A"	0.9794
891.4	11.22	5.24	A'	0.9794
889.1	11.25	0.756	A"	0.9794
879.8	11.37	2.95	A"	0.9794
876.7	11.41	0.664	A"	0.9794
873.6	11.45	39.7	A'	0.9794
864.3	11.57	0.223	A"	0.9794
842.3	11.87	5.39	A'	0.9794
831.6	12.03	0.701	A'	0.9794
830.6	12.04	17.4	A"	0.9794
820.5	12.19	0.0183	A"	0.9794
814.2	12.28	8.1	A"	0.9794
789.6	12.66	2.97	A'	0.9794
765.2	13.07	2.71	A"	0.9794
760	13.16	5.46	A"	0.9794
759.9	13.16	30.8	A"	0.9794
758.3	13.19	18.7	A'	0.9794
755.2	13.24	8.48	A"	0.9794
754.1	13.26	2.56	A'	0.9794
753.8	13.27	24.1	A"	0.9794
735.6	13.59	1.22	A'	0.9794
729.3	13.71	0.732	A"	0.9794
718.1	13.93	0.94	A'	0.9794
696.9	14.35	2.95	A"	0.9794
662.8	15.09	1.95	A"	0.9794
661.3	15.12	2.12	A'	0.9794
656.8	15.22	2.81	A'	0.9794
625.1	16	2.74	A'	0.9794
615.7	16.24	8.59	A"	0.9794
608.4	16.44	0.587	A'	0.9794
585.1	17.09	52.5	A'	0.9794
546.3	18.3	2.19	A'	0.9794
546	18.31	0.18	A"	0.9794
521.8	19.17	42.4	A'	0.9794
516.4	19.37	0.0051	A"	0.9794
515.3	19.41	23.2	A'	0.9794
507.6	19.7	0.414	A"	0.9794
505.1	19.8	0.384	A"	0.9794
494.1	20.24	35.8	A'	0.9794
486.4	20.56	2.06	A"	0.9794
462.8	21.61	1.02	A'	0.9794
440.7	22.69	33.3	A'	0.9794
431.4	23.18	14.2	A"	0.9794
419.3	23.85	9.76	A"	0.9794
417.9	23.93	0.665	A"	0.9794
404.3	24.74	19.2	A'	0.9794
399.5	25.03	1.66	A"	0.9794
393.5	25.41	15.4	A'	0.9794
380.1	26.31	0.557	A"	0.9794
353	28.33	0.0694	A"	0.9794
345.7	28.93	0.272	A'	0.9794
320.7	31.18	6.62	A'	0.9794
304.6	32.83	0.132	A"	0.9794
276.5	36.17	0.0715	A"	0.9794
249.1	40.14	1.27	A'	0.9794
249	40.17	0.0632	A"	0.9794
223.9	44.66	1.24	A"	0.9794
193.6	51.65	0.705	A"	0.9794
160.5	62.29	2.59	A"	0.9794
160.2	62.43	0.0562	A'	0.9794
142.1	70.39	1.58	A"	0.9794
120.8	82.8	0.222	A'	0.9794
105.8	94.53	0.0014	A"	0.9794
91.45	109.4	0.67	A"	0.9794
62.8	159.2	0.154	A"	0.9794
58.88	169.8	0.568	A'	0.9794
52.8	189.4	0.0822	A"	0.9794
25.61	390.5	0.0372	A"	0.9794
17	588.1	0.956	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