NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3143	3.181	7.17	A'	0.9597
3132	3.193	1.56	A'	0.9597
3125	3.2	4.95	A'	0.9597
3121	3.204	0.278	A'	0.9597
3108	3.218	2.73	A'	0.9597
3107	3.218	7.07	A'	0.9597
3105	3.221	0.434	A'	0.9597
3103	3.222	1.91	A'	0.9597
3101	3.224	0.398	A'	0.9597
3100	3.226	0.0489	A'	0.9597
3093	3.233	0.264	A'	0.9597
3091	3.235	1.44	A'	0.9597
3091	3.236	3.29	A'	0.9597
3091	3.236	0.198	A'	0.9597
3089	3.237	0.0912	A'	0.9597
3088	3.239	0.326	A'	0.9597
3086	3.24	0.772	A'	0.9597
3083	3.244	0.832	A'	0.9597
3079	3.248	0.248	A'	0.9597
3078	3.249	0.379	A'	0.9597
1592	6.28	213	A'	0.9691
1590	6.288	96.9	A'	0.9691
1584	6.311	16.9	A'	0.9691
1567	6.384	328	A'	0.9691
1562	6.402	232	A'	0.9691
1547	6.466	822	A'	0.9691
1542	6.484	140	A'	0.9691
1533	6.523	14.9	A'	0.9691
1524	6.561	226	A'	0.9691
1516	6.595	58.9	A'	0.9691
1511	6.62	77.5	A'	0.9691
1496	6.686	321	A'	0.9691
1491	6.707	29.5	A'	0.9691
1469	6.807	219	A'	0.9691
1456	6.87	86.8	A'	0.9691
1451	6.891	58.4	A'	0.9691
1436	6.966	1.54	A'	0.9691
1434	6.975	161	A'	0.9691
1428	7.004	267	A'	0.9691
1426	7.013	8.21	A'	0.9691
1416	7.064	5.14	A'	0.9691
1403	7.127	69.2	A'	0.9691
1387	7.21	1.68	A'	0.9691
1378	7.255	16.6	A'	0.9691
1355	7.382	20	A'	0.9691
1346	7.43	1.04e+3	A'	0.9691
1339	7.469	129	A'	0.9691
1336	7.487	27.8	A'	0.9691
1323	7.561	114	A'	0.9691
1312	7.62	120	A'	0.9691
1295	7.722	5.09	A'	0.9691
1294	7.73	17.3	A'	0.9691
1286	7.778	4.79	A'	0.9691
1275	7.841	73	A'	0.9691
1272	7.861	69.9	A'	0.9691
1251	7.996	92.9	A'	0.9691
1240	8.067	108	A'	0.9691
1228	8.142	167	A'	0.9691
1223	8.177	279	A'	0.9691
1207	8.286	103	A'	0.9691
1206	8.292	178	A'	0.9691
1197	8.356	51.5	A'	0.9691
1188	8.419	14.2	A'	0.9691
1172	8.531	140	A'	0.9691
1166	8.574	230	A'	0.9691
1151	8.687	54.7	A'	0.9691
1139	8.782	57.1	A'	0.9691
1135	8.813	1.43	A'	0.9691
1122	8.911	48.6	A'	0.9691
1105	9.051	12.1	A'	0.9691
1102	9.074	1.49	A'	0.9691
1063	9.405	17.2	A'	0.9794
1046	9.562	2.23	A'	0.9794
1042	9.598	5.55	A'	0.9794
1033	9.685	117	A'	0.9794
1004	9.957	44.2	A'	0.9794
1003	9.965	0.0842	A"	0.9794
999.7	10	0.317	A"	0.9794
994	10.06	0.0922	A"	0.9794
981.5	10.19	1.36	A"	0.9794
979.5	10.21	0.119	A"	0.9794
977.6	10.23	35.8	A'	0.9794
961.2	10.4	2.26	A"	0.9794
959.1	10.43	1.58	A"	0.9794
946	10.57	0.0006	A"	0.9794
929.2	10.76	71.5	A'	0.9794
910.2	10.99	30.8	A"	0.9794
900.1	11.11	7.04	A'	0.9794
894.3	11.18	36	A"	0.9794
884.8	11.3	3.16	A"	0.9794
874.8	11.43	0.751	A"	0.9794
873.7	11.45	12.3	A'	0.9794
864.2	11.57	0.921	A"	0.9794
854.3	11.71	0.335	A"	0.9794
850.3	11.76	2.08	A"	0.9794
827.4	12.09	20.6	A"	0.9794
823.3	12.15	6.75	A'	0.9794
818.6	12.22	6.03	A"	0.9794
780.2	12.82	0.0243	A"	0.9794
780.1	12.82	16.2	A'	0.9794
763.9	13.09	1.81	A"	0.9794
759.6	13.16	27.6	A"	0.9794
755.3	13.24	44	A'	0.9794
754	13.26	2.21	A"	0.9794
750.4	13.33	98.4	A"	0.9794
741.3	13.49	2.92	A"	0.9794
740.7	13.5	33.8	A'	0.9794
716	13.97	33	A'	0.9794
710.9	14.07	0.047	A"	0.9794
695.2	14.38	0.727	A"	0.9794
685.3	14.59	82.3	A'	0.9794
672.8	14.86	4.63	A"	0.9794
665.1	15.03	2.96	A'	0.9794
642.6	15.56	16.2	A'	0.9794
623.7	16.03	5.3	A"	0.9794
610	16.39	33.2	A'	0.9794
601.4	16.63	55.7	A'	0.9794
589.6	16.96	33.3	A'	0.9794
558.9	17.89	83.2	A'	0.9794
542.6	18.43	25.2	A'	0.9794
535.5	18.67	0.445	A"	0.9794
510.8	19.58	2.8	A"	0.9794
501.4	19.94	0.0563	A"	0.9794
501.3	19.95	40.9	A'	0.9794
496.7	20.13	1.58	A"	0.9794
492.7	20.3	0.43	A'	0.9794
485	20.62	0.0188	A"	0.9794
458.6	21.81	8.66	A'	0.9794
455.6	21.95	0.574	A"	0.9794
435	22.99	1.11	A'	0.9794
413.7	24.17	4.36	A"	0.9794
409.1	24.45	8.02	A"	0.9794
400.5	24.97	0.69	A"	0.9794
396.4	25.22	28	A'	0.9794
386.9	25.84	0.0414	A"	0.9794
363.9	27.48	8.14	A'	0.9794
349.6	28.6	32.8	A'	0.9794
341.9	29.24	0.0559	A"	0.9794
313.4	31.91	4.98	A'	0.9794
303.8	32.92	0.0589	A"	0.9794
254.2	39.33	0.744	A"	0.9794
252.8	39.55	11.1	A'	0.9794
244.5	40.91	0.972	A"	0.9794
191.7	52.18	1.41	A"	0.9794
185.1	54.02	0.0056	A"	0.9794
163.2	61.28	12.6	A'	0.9794
150.2	66.6	1.99	A'	0.9794
136.9	73.03	2.75	A"	0.9794
117.6	85.03	0.391	A"	0.9794
80.33	124.5	1.32	A"	0.9794
67.57	148	0.105	A"	0.9794
63.26	158.1	0.192	A'	0.9794
56.52	176.9	0.387	A"	0.9794
28.87	346.4	0.342	A"	0.9794
19.85	503.9	0.03	A"	0.9794
10.15	985.6	0.169	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