NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3115	3.211	10.3	A'	0.9597
3112	3.213	31.4	A'	0.9597
3101	3.225	17.1	A'	0.9597
3091	3.236	0.0141	A'	0.9597
3088	3.238	7.31	A'	0.9597
3079	3.248	48.5	A'	0.9597
3079	3.248	12.3	A'	0.9597
3074	3.253	43.1	A'	0.9597
3068	3.259	9	A'	0.9597
3067	3.26	63.8	A'	0.9597
3066	3.261	12.8	A'	0.9597
3061	3.267	17.3	A'	0.9597
3055	3.273	30.2	A'	0.9597
3054	3.274	6.77	A'	0.9597
3053	3.275	3.75	A'	0.9597
3050	3.279	1.2	A'	0.9597
3050	3.279	0.746	A'	0.9597
3049	3.28	6.42	A'	0.9597
3045	3.284	17.1	A'	0.9597
3044	3.285	4.06	A'	0.9597
1634	6.121	2.31	A'	0.9691
1630	6.136	3.1	A'	0.9691
1624	6.159	0.796	A'	0.9691
1617	6.186	3.45	A'	0.9691
1613	6.201	0.908	A'	0.9691
1610	6.211	0.386	A'	0.9691
1593	6.276	1.55	A'	0.9691
1584	6.312	3.16	A'	0.9691
1565	6.389	1.58	A'	0.9691
1563	6.398	1.95	A'	0.9691
1531	6.534	1.75	A'	0.9691
1519	6.583	14.4	A'	0.9691
1509	6.626	7.4	A'	0.9691
1486	6.73	10.9	A'	0.9691
1477	6.769	15.6	A'	0.9691
1468	6.811	0.219	A'	0.9691
1446	6.914	8.38	A'	0.9691
1440	6.945	6.23	A'	0.9691
1431	6.987	3.27	A'	0.9691
1429	6.996	2.41	A'	0.9691
1418	7.051	3.65	A'	0.9691
1396	7.165	0.413	A'	0.9691
1389	7.199	1.04	A'	0.9691
1384	7.223	2.48	A'	0.9691
1364	7.329	3.15	A'	0.9691
1362	7.342	2.59	A'	0.9691
1349	7.415	2.74	A'	0.9691
1341	7.455	0.196	A'	0.9691
1338	7.473	1.08	A'	0.9691
1324	7.555	2.15	A'	0.9691
1298	7.706	3	A'	0.9691
1289	7.76	0.947	A'	0.9691
1275	7.841	4.63	A'	0.9691
1269	7.881	4.17	A'	0.9691
1257	7.954	3.23	A'	0.9691
1250	7.999	1.96	A'	0.9691
1250	8.001	8.11	A'	0.9691
1230	8.129	1.73	A'	0.9691
1228	8.144	0.822	A'	0.9691
1222	8.185	6.43	A'	0.9691
1199	8.338	1.6	A'	0.9691
1192	8.388	0.663	A'	0.9691
1188	8.414	1.8	A'	0.9691
1178	8.491	4.94	A'	0.9691
1171	8.54	0.491	A'	0.9691
1158	8.636	0.469	A'	0.9691
1152	8.678	1.99	A'	0.9691
1149	8.702	1.02	A'	0.9691
1138	8.784	3.1	A'	0.9691
1133	8.828	2.35	A'	0.9691
1106	9.038	0.0192	A'	0.9691
1078	9.276	0.0026	A'	0.9794
1047	9.548	3.32	A'	0.9794
1035	9.665	0.744	A'	0.9794
1024	9.767	2.36	A'	0.9794
969.9	10.31	1.79	A'	0.9794
968.6	10.32	0.0062	A"	0.9794
965.2	10.36	0.14	A"	0.9794
959.4	10.42	0.0001	A"	0.9794
947.4	10.56	0.966	A"	0.9794
937.2	10.67	3.7	A"	0.9794
934.6	10.7	0.131	A"	0.9794
923.6	10.83	1.33	A"	0.9794
919.8	10.87	1.29	A'	0.9794
910	10.99	1.31	A"	0.9794
896	11.16	0.757	A'	0.9794
895.5	11.17	16.4	A"	0.9794
885.4	11.29	22.8	A"	0.9794
871.6	11.47	43	A"	0.9794
870.2	11.49	0.556	A'	0.9794
860	11.63	3.65	A"	0.9794
859.5	11.63	19.7	A'	0.9794
845	11.83	4.08	A"	0.9794
839.9	11.91	1.82	A'	0.9794
835.7	11.97	3.04	A"	0.9794
823.2	12.15	2.14	A'	0.9794
820.7	12.18	15.4	A"	0.9794
812.6	12.31	17.5	A"	0.9794
805.7	12.41	3.88	A"	0.9794
792	12.63	17.2	A"	0.9794
790.9	12.64	0.522	A'	0.9794
781.3	12.8	0.546	A"	0.9794
770.2	12.98	0.1	A"	0.9794
755.3	13.24	1.7	A"	0.9794
750.2	13.33	48.6	A"	0.9794
749.5	13.34	0.749	A'	0.9794
743.5	13.45	24.4	A"	0.9794
735.7	13.59	1.02	A'	0.9794
734.7	13.61	0.461	A"	0.9794
695.5	14.38	1.34	A"	0.9794
692.6	14.44	3.35	A'	0.9794
674.2	14.83	15.8	A'	0.9794
659.9	15.15	2.39	A"	0.9794
645.2	15.5	0.427	A'	0.9794
624.6	16.01	2.16	A'	0.9794
612.7	16.32	0.158	A"	0.9794
598.4	16.71	3.44	A'	0.9794
590.9	16.92	1.1	A"	0.9794
579.9	17.25	0.74	A'	0.9794
557.8	17.93	5.15	A'	0.9794
552.4	18.1	0.234	A"	0.9794
537.2	18.62	0.0517	A"	0.9794
532.9	18.76	8.12	A'	0.9794
526.1	19.01	1.52	A"	0.9794
523	19.12	6.27	A'	0.9794
512.8	19.5	1.02	A"	0.9794
504.9	19.81	12.5	A'	0.9794
481.4	20.77	0.55	A'	0.9794
472.9	21.14	5.75	A"	0.9794
462.1	21.64	1.82	A"	0.9794
460.3	21.72	2.17	A'	0.9794
432.6	23.12	1.44	A'	0.9794
419.4	23.84	2.38	A"	0.9794
410	24.39	2.04	A"	0.9794
407.8	24.52	0.678	A'	0.9794
394.3	25.36	0.118	A"	0.9794
340.9	29.33	0.471	A'	0.9794
334.9	29.86	0.15	A"	0.9794
305.7	32.71	0.965	A"	0.9794
298	33.56	1.62	A'	0.9794
277.5	36.04	0.21	A"	0.9794
253.1	39.51	2.24	A"	0.9794
241.6	41.4	0.179	A'	0.9794
224.2	44.61	0.0444	A"	0.9794
200.4	49.89	0.395	A'	0.9794
194.2	51.48	0.679	A"	0.9794
162.6	61.5	0.408	A"	0.9794
136	73.54	0.194	A'	0.9794
128.6	77.76	0.0428	A"	0.9794
102.4	97.64	0.069	A"	0.9794
95.13	105.1	0.412	A"	0.9794
56.35	177.5	0.189	A"	0.9794
53.95	185.3	0.0384	A'	0.9794
49.01	204	0.0302	A"	0.9794
25.25	396	0.0641	A"	0.9794
20.95	477.3	0.0132	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