NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3132	3.193	13.5	A'	0.9597
3108	3.217	46	A'	0.9597
3101	3.225	33.2	A'	0.9597
3099	3.227	13	A'	0.9597
3095	3.231	8.41	A'	0.9597
3090	3.236	13.4	A'	0.9597
3088	3.238	3.17	A'	0.9597
3079	3.248	52	A'	0.9597
3079	3.248	3.7	A'	0.9597
3074	3.253	3.28	A'	0.9597
3073	3.254	32.8	A'	0.9597
3071	3.256	44.1	A'	0.9597
3066	3.261	31.3	A'	0.9597
3058	3.27	1.13	A'	0.9597
3058	3.271	0.64	A'	0.9597
3055	3.273	11.2	A'	0.9597
3054	3.274	11.6	A'	0.9597
3053	3.276	1.25	A'	0.9597
3049	3.28	5.19	A'	0.9597
3045	3.284	6.6	A'	0.9597
1633	6.123	2.8	A'	0.9691
1621	6.169	0.044	A'	0.9691
1620	6.174	3.26	A'	0.9691
1612	6.205	0.896	A'	0.9691
1610	6.21	2	A'	0.9691
1601	6.245	4.34	A'	0.9691
1590	6.29	2.31	A'	0.9691
1583	6.318	0.132	A'	0.9691
1568	6.376	1.46	A'	0.9691
1559	6.416	1.14	A'	0.9691
1547	6.466	2.47	A'	0.9691
1516	6.597	22.4	A'	0.9691
1498	6.676	17.3	A'	0.9691
1486	6.731	2.38	A'	0.9691
1478	6.764	2.68	A'	0.9691
1465	6.828	0.0878	A'	0.9691
1454	6.878	1.26	A'	0.9691
1450	6.898	8.09	A'	0.9691
1435	6.967	1.08	A'	0.9691
1432	6.985	39.8	A'	0.9691
1426	7.013	3.83	A'	0.9691
1397	7.16	2.01	A'	0.9691
1390	7.193	1.08	A'	0.9691
1371	7.293	1.54	A'	0.9691
1359	7.36	9.96	A'	0.9691
1354	7.386	0.613	A'	0.9691
1331	7.51	0.524	A'	0.9691
1327	7.534	0.184	A'	0.9691
1324	7.555	0.045	A'	0.9691
1314	7.612	2.23	A'	0.9691
1307	7.651	0.904	A'	0.9691
1297	7.711	0.498	A'	0.9691
1286	7.774	0.0258	A'	0.9691
1277	7.834	1.31	A'	0.9691
1265	7.906	1.83	A'	0.9691
1259	7.944	4.4	A'	0.9691
1242	8.049	4.5	A'	0.9691
1237	8.087	5.44	A'	0.9691
1222	8.182	3.94	A'	0.9691
1205	8.295	0.719	A'	0.9691
1204	8.305	8.46	A'	0.9691
1195	8.366	1.29	A'	0.9691
1175	8.509	0.931	A'	0.9691
1171	8.541	2.45	A'	0.9691
1167	8.57	2.12	A'	0.9691
1165	8.58	0.44	A'	0.9691
1149	8.704	1.35	A'	0.9691
1130	8.852	1.57	A'	0.9691
1129	8.854	0.309	A'	0.9691
1105	9.052	0.0644	A'	0.9691
1081	9.25	0.552	A'	0.9691
1074	9.308	2.6	A'	0.9794
1065	9.392	3.8	A'	0.9794
1039	9.627	1.13	A'	0.9794
1021	9.799	2.58	A'	0.9794
1008	9.922	1.02	A'	0.9794
998.9	10.01	1.01	A'	0.9794
969.2	10.32	0.0049	A"	0.9794
958.6	10.43	0.005	A"	0.9794
952.8	10.5	0.0114	A"	0.9794
941.9	10.62	1.68	A"	0.9794
937.2	10.67	1.19	A"	0.9794
932.9	10.72	1.76	A'	0.9794
932.3	10.73	0.761	A"	0.9794
920	10.87	2.62	A"	0.9794
910.4	10.98	1.1	A'	0.9794
907.4	11.02	0.0019	A"	0.9794
891.7	11.21	4.02	A"	0.9794
882.4	11.33	6.08	A'	0.9794
868.3	11.52	57.8	A"	0.9794
861.7	11.61	9.03	A"	0.9794
854.3	11.71	0.191	A"	0.9794
850.7	11.76	0.0001	A"	0.9794
842.9	11.86	0.175	A'	0.9794
840.8	11.89	0.479	A"	0.9794
825.1	12.12	24.7	A"	0.9794
805.4	12.42	0.811	A"	0.9794
798.3	12.53	1.41	A"	0.9794
789.2	12.67	1.45	A'	0.9794
783.1	12.77	0.0071	A'	0.9794
777	12.87	0.0315	A"	0.9794
762.3	13.12	1.42	A"	0.9794
756.7	13.22	5.97	A"	0.9794
753.8	13.27	47.6	A"	0.9794
753.7	13.27	10.5	A"	0.9794
743.4	13.45	37.8	A"	0.9794
731	13.68	0.76	A'	0.9794
714.5	14	4.49	A"	0.9794
709.7	14.09	10.9	A'	0.9794
707.6	14.13	18.2	A"	0.9794
702.2	14.24	2.98	A'	0.9794
689	14.51	4.18	A'	0.9794
683.6	14.63	1.11	A"	0.9794
640.2	15.62	0.0387	A'	0.9794
622.5	16.06	4.78	A'	0.9794
619.5	16.14	4.94	A'	0.9794
614.9	16.26	0.0868	A"	0.9794
601.8	16.62	13.8	A'	0.9794
583.8	17.13	0.0005	A"	0.9794
580.2	17.24	2	A'	0.9794
555	18.02	0.0231	A"	0.9794
549.1	18.21	2.34	A'	0.9794
544.1	18.38	1.8	A"	0.9794
531.6	18.81	0.176	A"	0.9794
526.8	18.98	0.6	A'	0.9794
496	20.16	6.64	A'	0.9794
486	20.58	0.121	A"	0.9794
470.9	21.23	7.72	A"	0.9794
462.3	21.63	2.79	A'	0.9794
455.6	21.95	0.0604	A"	0.9794
437.8	22.84	0.954	A'	0.9794
426.8	23.43	3.49	A"	0.9794
418.9	23.87	0.192	A"	0.9794
405.3	24.67	0.306	A'	0.9794
394.7	25.33	0.0002	A"	0.9794
385.2	25.96	0.589	A'	0.9794
358.3	27.91	2.91	A'	0.9794
344.1	29.06	0.0508	A"	0.9794
311.9	32.06	1.42	A"	0.9794
283.8	35.24	0.578	A'	0.9794
274	36.49	0.0011	A"	0.9794
261.1	38.3	0.273	A'	0.9794
256	39.07	0.0662	A"	0.9794
216.9	46.11	0.161	A"	0.9794
181.7	55.03	0.005	A"	0.9794
179.7	55.63	0.0441	A'	0.9794
147.9	67.62	0.0695	A'	0.9794
143.4	69.73	0.0056	A"	0.9794
117	85.5	1.67	A"	0.9794
84.46	118.4	0.108	A"	0.9794
77.42	129.2	0.0528	A"	0.9794
68.3	146.4	0.103	A'	0.9794
60.52	165.2	0.0773	A"	0.9794
39.31	254.4	0.0427	A"	0.9794
17.92	558.1	0.0433	A"	0.9794
16.65	600.7	0.0002	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