NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3104	3.221	29.6	A'	0.9597
3098	3.228	20.6	A'	0.9597
3086	3.24	4.92	A'	0.9597
3079	3.248	59.4	A'	0.9597
3078	3.249	8.18	A'	0.9597
3076	3.251	51.5	A'	0.9597
3075	3.253	6.67	A'	0.9597
3067	3.26	55.5	A'	0.9597
3066	3.261	18.8	A'	0.9597
3062	3.265	5.45	A'	0.9597
3061	3.267	21.5	A'	0.9597
3055	3.273	4.69	A'	0.9597
3054	3.274	19.7	A'	0.9597
3053	3.275	3.99	A'	0.9597
3050	3.279	1.02	A'	0.9597
3050	3.279	0.686	A'	0.9597
3049	3.28	6.74	A'	0.9597
3045	3.284	2.2	A'	0.9597
3045	3.284	20.9	A'	0.9597
3044	3.285	3.51	A'	0.9597
1634	6.119	1.99	A'	0.9691
1629	6.141	0.252	A'	0.9691
1625	6.155	1.02	A'	0.9691
1620	6.172	3.03	A'	0.9691
1611	6.207	0.0959	A'	0.9691
1605	6.229	5.51	A'	0.9691
1598	6.257	4.89	A'	0.9691
1581	6.324	0.634	A'	0.9691
1564	6.393	1.32	A'	0.9691
1555	6.429	1.2	A'	0.9691
1538	6.502	6.12	A'	0.9691
1523	6.568	11.7	A'	0.9691
1502	6.658	21.5	A'	0.9691
1485	6.732	2.97	A'	0.9691
1477	6.772	3.73	A'	0.9691
1455	6.872	0.436	A'	0.9691
1448	6.906	8.75	A'	0.9691
1437	6.961	1.62	A'	0.9691
1430	6.992	3.82	A'	0.9691
1422	7.034	1.5	A'	0.9691
1421	7.04	0.0445	A'	0.9691
1398	7.154	0.642	A'	0.9691
1388	7.207	0.0812	A'	0.9691
1383	7.229	1.5	A'	0.9691
1369	7.302	2.43	A'	0.9691
1362	7.344	4.94	A'	0.9691
1356	7.376	3.63	A'	0.9691
1348	7.42	8.63	A'	0.9691
1329	7.523	2.1	A'	0.9691
1324	7.553	0.366	A'	0.9691
1300	7.693	1.14	A'	0.9691
1288	7.767	2.95	A'	0.9691
1276	7.837	4.3	A'	0.9691
1260	7.935	3.46	A'	0.9691
1259	7.943	0.826	A'	0.9691
1256	7.961	5.53	A'	0.9691
1251	7.992	4.05	A'	0.9691
1233	8.109	4.61	A'	0.9691
1226	8.154	4.39	A'	0.9691
1222	8.184	1.33	A'	0.9691
1198	8.349	0.873	A'	0.9691
1194	8.378	1.79	A'	0.9691
1189	8.411	0.0882	A'	0.9691
1177	8.497	2.51	A'	0.9691
1172	8.534	2.21	A'	0.9691
1163	8.596	0.902	A'	0.9691
1156	8.652	3.85	A'	0.9691
1148	8.714	0.191	A'	0.9691
1142	8.76	0.0427	A'	0.9691
1137	8.797	4.23	A'	0.9691
1101	9.085	0.603	A'	0.9691
1085	9.215	0.223	A'	0.9794
1045	9.569	4.6	A'	0.9794
1025	9.753	2.66	A'	0.9794
1012	9.881	0.25	A'	0.9794
974.6	10.26	1.41	A'	0.9794
968.4	10.33	0.0039	A"	0.9794
965.7	10.36	0.0841	A"	0.9794
960.8	10.41	0.0003	A"	0.9794
945.5	10.58	0.155	A"	0.9794
936.8	10.68	4.6	A"	0.9794
932.4	10.73	0.0432	A"	0.9794
921.8	10.85	4.65	A"	0.9794
904.3	11.06	2.26	A'	0.9794
899.5	11.12	1.31	A"	0.9794
892	11.21	40.4	A"	0.9794
890.6	11.23	51	A"	0.9794
887.4	11.27	14.5	A'	0.9794
870.4	11.49	11.3	A"	0.9794
865.5	11.55	2.11	A'	0.9794
862.3	11.6	1.57	A"	0.9794
854.9	11.7	0.692	A"	0.9794
847.3	11.8	11	A'	0.9794
843.9	11.85	0.17	A"	0.9794
836.9	11.95	4.79	A"	0.9794
827.4	12.09	0.353	A'	0.9794
817.8	12.23	20.5	A"	0.9794
811.4	12.32	0.985	A'	0.9794
804.6	12.43	14.9	A"	0.9794
793	12.61	0.237	A"	0.9794
790.2	12.66	0.148	A'	0.9794
773.7	12.92	0.704	A"	0.9794
770.5	12.98	0.284	A"	0.9794
759.6	13.16	0.637	A'	0.9794
756.4	13.22	0.0169	A"	0.9794
750	13.33	41.8	A"	0.9794
744.4	13.43	31.5	A"	0.9794
736	13.59	0.244	A"	0.9794
726.2	13.77	5.88	A'	0.9794
719.3	13.9	2.28	A"	0.9794
689.8	14.5	7.6	A'	0.9794
684	14.62	1.33	A'	0.9794
657.4	15.21	2.7	A"	0.9794
650.8	15.36	1.36	A'	0.9794
628.7	15.9	0.195	A"	0.9794
626.3	15.97	0.458	A'	0.9794
608.5	16.43	14.1	A'	0.9794
598.3	16.71	2.32	A'	0.9794
576.6	17.34	1.24	A"	0.9794
558.2	17.91	0.0204	A'	0.9794
550.2	18.17	0.0005	A"	0.9794
541.6	18.46	2.68	A'	0.9794
537.1	18.62	0.161	A"	0.9794
527	18.98	0.528	A"	0.9794
518.2	19.3	0.481	A'	0.9794
503.5	19.86	10	A'	0.9794
486.4	20.56	1.86	A"	0.9794
484.9	20.62	0.279	A'	0.9794
475.5	21.03	9.87	A"	0.9794
459.8	21.75	0.484	A"	0.9794
451.4	22.15	2.99	A'	0.9794
422.5	23.67	1	A"	0.9794
420.3	23.79	3.02	A'	0.9794
408.3	24.49	1.88	A"	0.9794
394.6	25.34	1.54	A'	0.9794
387.5	25.81	0.4	A"	0.9794
359.5	27.82	0.0202	A"	0.9794
335.2	29.83	0.0561	A'	0.9794
316.9	31.55	2.26	A'	0.9794
312.8	31.97	2.43	A"	0.9794
287.2	34.82	0.0132	A"	0.9794
248.1	40.31	0.418	A"	0.9794
232.4	43.03	0.754	A'	0.9794
231.6	43.19	0.0425	A"	0.9794
205.7	48.61	0.845	A"	0.9794
194.1	51.53	0.01	A'	0.9794
167.4	59.75	0.322	A"	0.9794
138.3	72.31	0.404	A"	0.9794
119	84.07	0.0645	A'	0.9794
108.5	92.17	0.548	A"	0.9794
88.8	112.6	0.0185	A"	0.9794
69.67	143.5	0.0165	A"	0.9794
59.53	168	0.0774	A'	0.9794
47.31	211.4	0.016	A"	0.9794
27.08	369.3	0.0116	A"	0.9794
17.83	561	0.0707	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