NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3114	3.211	30.4	A'	0.9597
3101	3.225	19.8	A'	0.9597
3092	3.234	0.0017	A'	0.9597
3088	3.239	0.0901	A'	0.9597
3079	3.248	20.9	A'	0.9597
3079	3.248	100	A'	0.9597
3073	3.254	3.45	A'	0.9597
3069	3.259	12.8	A'	0.9597
3067	3.261	35.6	A'	0.9597
3066	3.261	27.4	A'	0.9597
3056	3.273	38.7	A'	0.9597
3054	3.274	6.45	A'	0.9597
3054	3.275	1.7	A'	0.9597
3053	3.275	0.873	A'	0.9597
3050	3.279	13.7	A'	0.9597
3049	3.28	5.58	A'	0.9597
3048	3.281	6.43	A'	0.9597
3045	3.284	6.56	A'	0.9597
3045	3.284	6.8	A'	0.9597
3044	3.285	4.21	A'	0.9597
1637	6.11	6.31	A'	0.9691
1633	6.125	3.23	A'	0.9691
1626	6.15	2.49	A'	0.9691
1619	6.177	0.185	A'	0.9691
1611	6.206	1.22	A'	0.9691
1598	6.256	0.139	A'	0.9691
1582	6.323	0.379	A'	0.9691
1573	6.359	0.912	A'	0.9691
1558	6.417	1.34	A'	0.9691
1555	6.432	5.86	A'	0.9691
1551	6.448	0.559	A'	0.9691
1529	6.539	3.46	A'	0.9691
1498	6.678	6.06	A'	0.9691
1489	6.715	13.5	A'	0.9691
1474	6.782	7.27	A'	0.9691
1468	6.814	1.89	A'	0.9691
1443	6.93	9.21	A'	0.9691
1436	6.965	1.39	A'	0.9691
1427	7.009	1.06	A'	0.9691
1422	7.033	0.741	A'	0.9691
1406	7.115	0.0006	A'	0.9691
1398	7.151	4.51	A'	0.9691
1393	7.181	0.0379	A'	0.9691
1390	7.192	0.41	A'	0.9691
1365	7.326	4	A'	0.9691
1356	7.373	2.05	A'	0.9691
1352	7.397	5.68	A'	0.9691
1346	7.428	2.1	A'	0.9691
1342	7.454	5.34	A'	0.9691
1310	7.632	1.41	A'	0.9691
1298	7.707	0.0473	A'	0.9691
1288	7.762	0.145	A'	0.9691
1281	7.806	0.0493	A'	0.9691
1276	7.835	5.17	A'	0.9691
1269	7.882	8.61	A'	0.9691
1263	7.915	1.61	A'	0.9691
1254	7.976	10.5	A'	0.9691
1236	8.089	3.35	A'	0.9691
1226	8.159	4.24	A'	0.9691
1221	8.19	1.48	A'	0.9691
1202	8.317	0.519	A'	0.9691
1198	8.346	0.2	A'	0.9691
1190	8.404	0.128	A'	0.9691
1178	8.489	0.844	A'	0.9691
1173	8.527	1.1	A'	0.9691
1163	8.601	0.536	A'	0.9691
1150	8.696	1.03	A'	0.9691
1146	8.727	9.31	A'	0.9691
1139	8.776	1.38	A'	0.9691
1128	8.868	1.59	A'	0.9691
1122	8.914	1.75	A'	0.9691
1075	9.306	0.0087	A'	0.9794
1024	9.768	2.58	A'	0.9794
1021	9.796	0.8	A'	0.9794
1013	9.873	2.4	A'	0.9794
969.8	10.31	0.0004	A"	0.9794
969.2	10.32	0.0089	A"	0.9794
951.9	10.51	1.57	A"	0.9794
941.3	10.62	3.03	A"	0.9794
939.1	10.65	2.89	A"	0.9794
934.3	10.7	0.439	A"	0.9794
932.7	10.72	0.222	A'	0.9794
917.9	10.89	0.355	A"	0.9794
910.4	10.98	2.85	A'	0.9794
900.9	11.1	4.07	A"	0.9794
899.2	11.12	0.161	A'	0.9794
890.5	11.23	0.117	A"	0.9794
887.9	11.26	79.1	A"	0.9794
868.6	11.51	11.2	A"	0.9794
865	11.56	16.2	A'	0.9794
864.1	11.57	27.9	A"	0.9794
848.4	11.79	2.15	A'	0.9794
841.7	11.88	1	A"	0.9794
839.6	11.91	0.18	A"	0.9794
835.1	11.97	0.0917	A"	0.9794
831.7	12.02	10.9	A'	0.9794
814.9	12.27	0.0115	A"	0.9794
813.2	12.3	16.4	A"	0.9794
797.1	12.55	0.28	A'	0.9794
790.1	12.66	10.3	A"	0.9794
783.2	12.77	0.904	A'	0.9794
776.4	12.88	0.707	A"	0.9794
760.1	13.16	0.173	A"	0.9794
755.7	13.23	0.002	A"	0.9794
754.1	13.26	3.08	A'	0.9794
749.1	13.35	0.319	A'	0.9794
744.7	13.43	19.8	A"	0.9794
741.3	13.49	43.4	A"	0.9794
735.3	13.6	8.24	A"	0.9794
725.6	13.78	4.25	A"	0.9794
705.6	14.17	6.31	A'	0.9794
677.8	14.75	9.86	A'	0.9794
669.2	14.94	0.0001	A"	0.9794
630	15.87	0.942	A'	0.9794
627.9	15.93	1.18	A'	0.9794
616.1	16.23	3.3	A'	0.9794
603.2	16.58	1.04	A"	0.9794
590.7	16.93	0.244	A"	0.9794
582.4	17.17	15.5	A'	0.9794
576.5	17.35	0.212	A'	0.9794
538.1	18.59	0.0038	A"	0.9794
533.5	18.74	0.0006	A"	0.9794
529.7	18.88	1.57	A'	0.9794
523.2	19.11	0.639	A'	0.9794
521.6	19.17	0.41	A"	0.9794
505.8	19.77	23.7	A'	0.9794
479	20.88	0.0176	A'	0.9794
472.5	21.16	9.59	A"	0.9794
471.6	21.2	0.64	A"	0.9794
467.3	21.4	6.31	A"	0.9794
465.7	21.47	0.094	A'	0.9794
454.1	22.02	0.232	A"	0.9794
431	23.2	0.788	A'	0.9794
397.3	25.17	0.618	A"	0.9794
393	25.45	0.797	A"	0.9794
390.6	25.6	0.663	A'	0.9794
344.2	29.05	0.0032	A"	0.9794
332.5	30.07	1.64	A'	0.9794
310.4	32.21	1.56	A"	0.9794
306.1	32.67	2.05	A'	0.9794
285.3	35.05	0.768	A"	0.9794
259.4	38.56	0.448	A"	0.9794
231.8	43.14	0.401	A"	0.9794
227	44.05	0.578	A'	0.9794
201.9	49.54	0.394	A"	0.9794
179.8	55.62	0.413	A'	0.9794
160.6	62.25	0.0567	A"	0.9794
147.3	67.91	0.23	A"	0.9794
136.8	73.1	0.0958	A'	0.9794
109.7	91.18	0.285	A"	0.9794
80.08	124.9	0.386	A"	0.9794
63.75	156.9	0.0305	A"	0.9794
58.7	170.3	0.0805	A'	0.9794
50.76	197	0.0103	A"	0.9794
25.9	386.1	0.0045	A"	0.9794
21.16	472.7	0.0788	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