NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3129	3.196	1.81	A'	0.9597
3119	3.206	5	A'	0.9597
3110	3.216	1.86	A'	0.9597
3110	3.216	1.98	A'	0.9597
3107	3.219	0.856	A'	0.9597
3105	3.22	12.1	A'	0.9597
3101	3.225	1.99	A'	0.9597
3100	3.226	0.424	A'	0.9597
3092	3.234	4.94	A'	0.9597
3091	3.235	0.0117	A'	0.9597
3090	3.236	0.306	A'	0.9597
3088	3.238	0.163	A'	0.9597
3084	3.243	2.1	A'	0.9597
3084	3.243	0.494	A'	0.9597
3083	3.244	0.173	A'	0.9597
3081	3.245	0.199	A'	0.9597
3081	3.246	0.324	A'	0.9597
3079	3.248	0.516	A'	0.9597
3075	3.252	1.7	A'	0.9597
3073	3.254	0.384	A'	0.9597
1594	6.273	153	A'	0.9691
1586	6.307	44.9	A'	0.9691
1570	6.369	533	A'	0.9691
1563	6.397	86.5	A'	0.9691
1555	6.431	324	A'	0.9691
1553	6.44	550	A'	0.9691
1541	6.489	192	A'	0.9691
1539	6.499	172	A'	0.9691
1524	6.561	95.3	A'	0.9691
1522	6.571	332	A'	0.9691
1512	6.612	648	A'	0.9691
1508	6.631	8.73	A'	0.9691
1502	6.658	1.48	A'	0.9691
1495	6.688	770	A'	0.9691
1479	6.76	3.69	A'	0.9691
1455	6.873	209	A'	0.9691
1440	6.943	26	A'	0.9691
1437	6.96	14.8	A'	0.9691
1430	6.995	9.81	A'	0.9691
1427	7.006	0.642	A'	0.9691
1426	7.014	11.9	A'	0.9691
1398	7.154	46.4	A'	0.9691
1393	7.179	147	A'	0.9691
1374	7.276	13.3	A'	0.9691
1360	7.352	378	A'	0.9691
1353	7.393	44.4	A'	0.9691
1344	7.443	373	A'	0.9691
1330	7.517	1.32e+3	A'	0.9691
1329	7.525	465	A'	0.9691
1311	7.63	27.9	A'	0.9691
1292	7.74	107	A'	0.9691
1288	7.765	13.6	A'	0.9691
1275	7.846	338	A'	0.9691
1270	7.876	41.7	A'	0.9691
1258	7.948	37.2	A'	0.9691
1257	7.954	21.2	A'	0.9691
1249	8.007	3.11	A'	0.9691
1239	8.071	244	A'	0.9691
1232	8.118	171	A'	0.9691
1229	8.134	102	A'	0.9691
1220	8.196	390	A'	0.9691
1205	8.299	4.42	A'	0.9691
1200	8.334	390	A'	0.9691
1183	8.453	13.7	A'	0.9691
1178	8.486	13.3	A'	0.9691
1170	8.544	16.7	A'	0.9691
1161	8.61	337	A'	0.9691
1143	8.749	425	A'	0.9691
1137	8.793	96.3	A'	0.9691
1125	8.893	13.1	A'	0.9691
1105	9.049	59.9	A'	0.9691
1082	9.238	1.62	A'	0.9794
1051	9.515	58.4	A'	0.9794
1044	9.578	10.6	A'	0.9794
1031	9.698	36.9	A'	0.9794
1003	9.973	0.0252	A"	0.9794
1003	9.975	0.0008	A"	0.9794
984.2	10.16	0.339	A"	0.9794
978.9	10.22	5.77	A'	0.9794
977.9	10.23	2.04	A"	0.9794
969.9	10.31	0.0498	A"	0.9794
959.1	10.43	3.54	A"	0.9794
957.3	10.45	0.566	A"	0.9794
951.7	10.51	0.755	A"	0.9794
924.8	10.81	37.4	A"	0.9794
921.5	10.85	0.94	A'	0.9794
915.7	10.92	19.3	A"	0.9794
886.1	11.29	0.0948	A"	0.9794
882.2	11.34	3.7	A"	0.9794
876	11.42	1.83	A'	0.9794
871.9	11.47	2.14	A"	0.9794
863.9	11.57	7.7	A'	0.9794
863	11.59	0.422	A"	0.9794
854.5	11.7	57.5	A'	0.9794
839.8	11.91	20.4	A"	0.9794
834.5	11.98	17.8	A"	0.9794
828.2	12.07	39.3	A"	0.9794
826.5	12.1	1.32	A'	0.9794
817.1	12.24	8.58	A"	0.9794
812	12.31	3.15	A'	0.9794
786.9	12.71	3.47	A'	0.9794
772.8	12.94	0.265	A"	0.9794
765.4	13.06	7.44	A"	0.9794
758.2	13.19	38.5	A"	0.9794
756	13.23	19.7	A"	0.9794
745.7	13.41	4.92	A'	0.9794
737.1	13.57	10.6	A"	0.9794
732.6	13.65	1.34	A'	0.9794
723.3	13.83	0.0121	A"	0.9794
712.2	14.04	3.68	A'	0.9794
691.9	14.45	4.92	A"	0.9794
668.8	14.95	1.51	A"	0.9794
667.9	14.97	2.92	A'	0.9794
656.2	15.24	5.84	A'	0.9794
618.4	16.17	3.98	A'	0.9794
612.8	16.32	3.08	A"	0.9794
575.2	17.39	66.2	A'	0.9794
551.2	18.14	176	A'	0.9794
542.7	18.43	3.14	A'	0.9794
541.8	18.46	0.487	A"	0.9794
523.4	19.1	29.4	A'	0.9794
514.3	19.44	25.3	A'	0.9794
512.4	19.51	2.77	A"	0.9794
506.6	19.74	0.683	A"	0.9794
495.7	20.17	0.0308	A"	0.9794
490.1	20.4	26.9	A'	0.9794
487.6	20.51	1.49	A"	0.9794
465	21.5	20.2	A'	0.9794
456.7	21.9	31.8	A'	0.9794
447.4	22.35	2.98	A'	0.9794
440.9	22.68	0.573	A"	0.9794
432.2	23.14	11.2	A"	0.9794
412.5	24.24	0.614	A"	0.9794
411.5	24.3	15.5	A'	0.9794
404	24.76	0.208	A"	0.9794
381.1	26.24	2.07	A"	0.9794
346.4	28.87	1.92	A'	0.9794
329.2	30.38	0.796	A"	0.9794
310.3	32.23	1.82	A"	0.9794
304	32.9	17.6	A'	0.9794
272.4	36.71	0.254	A"	0.9794
241.6	41.39	9.03	A"	0.9794
225.2	44.41	1.37	A'	0.9794
200	50	0.222	A"	0.9794
192.3	51.99	0.0384	A"	0.9794
185.4	53.94	4.35	A'	0.9794
167.5	59.7	1.45	A"	0.9794
137.5	72.74	0.772	A'	0.9794
120.7	82.83	0.0212	A"	0.9794
94.88	105.4	0.591	A"	0.9794
90.34	110.7	0.0463	A"	0.9794
57.74	173.2	0.178	A'	0.9794
50.48	198.1	0.171	A"	0.9794
46.09	216.9	0.0815	A"	0.9794
23.9	418.4	0.575	A"	0.9794
18.72	534.2	0.232	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