NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3122	3.203	7.78	A'	0.9597
3112	3.213	4.25	A'	0.9597
3105	3.221	2.32	A'	0.9597
3104	3.221	15.1	A'	0.9597
3098	3.228	4.23	A'	0.9597
3096	3.23	0.273	A'	0.9597
3095	3.231	2.41	A'	0.9597
3088	3.239	0.246	A'	0.9597
3084	3.243	0.17	A'	0.9597
3083	3.243	2.6	A'	0.9597
3081	3.246	0.132	A'	0.9597
3079	3.248	2.89	A'	0.9597
3077	3.25	0.687	A'	0.9597
3075	3.252	0.524	A'	0.9597
3074	3.253	0.35	A'	0.9597
3074	3.254	0.0617	A'	0.9597
3073	3.254	0.184	A'	0.9597
3072	3.256	0.0411	A'	0.9597
3071	3.256	0.0721	A'	0.9597
3070	3.257	0.0209	A'	0.9597
1601	6.245	12.7	A'	0.9691
1595	6.271	201	A'	0.9691
1591	6.285	9.19	A'	0.9691
1580	6.328	316	A'	0.9691
1568	6.377	221	A'	0.9691
1552	6.444	97.4	A'	0.9691
1545	6.472	142	A'	0.9691
1539	6.498	728	A'	0.9691
1535	6.514	41.1	A'	0.9691
1521	6.573	184	A'	0.9691
1517	6.593	386	A'	0.9691
1513	6.609	266	A'	0.9691
1494	6.693	3.51	A'	0.9691
1487	6.726	1.44	A'	0.9691
1467	6.814	295	A'	0.9691
1450	6.895	66.8	A'	0.9691
1446	6.916	13.3	A'	0.9691
1437	6.958	9.26	A'	0.9691
1434	6.975	141	A'	0.9691
1428	7.001	42.6	A'	0.9691
1423	7.028	460	A'	0.9691
1408	7.105	13.7	A'	0.9691
1403	7.13	2.54	A'	0.9691
1399	7.149	55.5	A'	0.9691
1375	7.272	560	A'	0.9691
1370	7.3	565	A'	0.9691
1361	7.348	23.4	A'	0.9691
1339	7.469	2.11e+3	A'	0.9691
1328	7.528	247	A'	0.9691
1317	7.593	40.4	A'	0.9691
1304	7.671	2.87	A'	0.9691
1299	7.7	72.3	A'	0.9691
1283	7.796	1.59	A'	0.9691
1275	7.846	5.88	A'	0.9691
1271	7.868	5	A'	0.9691
1268	7.887	24.2	A'	0.9691
1261	7.93	62.9	A'	0.9691
1248	8.011	102	A'	0.9691
1238	8.075	69.8	A'	0.9691
1231	8.121	91.4	A'	0.9691
1221	8.188	2.11	A'	0.9691
1210	8.266	299	A'	0.9691
1198	8.345	40.9	A'	0.9691
1189	8.411	8.95	A'	0.9691
1183	8.452	201	A'	0.9691
1175	8.513	44.4	A'	0.9691
1168	8.563	20.7	A'	0.9691
1167	8.568	45.8	A'	0.9691
1147	8.719	5.48	A'	0.9691
1141	8.763	5.23	A'	0.9691
1121	8.924	0.443	A'	0.9691
1084	9.221	1.52	A'	0.9691
1052	9.51	4.06	A'	0.9794
1030	9.706	5.86	A'	0.9794
1011	9.895	0.0016	A"	0.9794
1010	9.903	0.309	A'	0.9794
1001	9.987	0.167	A"	0.9794
977.9	10.23	1.5	A"	0.9794
976.7	10.24	8.84	A"	0.9794
970.3	10.31	1.35	A"	0.9794
961.2	10.4	5.45	A"	0.9794
957.5	10.44	56	A"	0.9794
951.2	10.51	2.82	A"	0.9794
935.7	10.69	0.0392	A"	0.9794
928.7	10.77	0.0433	A"	0.9794
910	10.99	0.705	A'	0.9794
908.1	11.01	3.52	A"	0.9794
905.1	11.05	0.569	A'	0.9794
896.9	11.15	19.6	A"	0.9794
880.9	11.35	0.812	A"	0.9794
876.3	11.41	2.6	A'	0.9794
875.6	11.42	1.96	A"	0.9794
869.2	11.5	0.0432	A"	0.9794
861.8	11.6	17.1	A'	0.9794
859.9	11.63	0.0379	A"	0.9794
839.3	11.92	0.0617	A'	0.9794
830.4	12.04	3.22	A"	0.9794
820.1	12.19	39.1	A"	0.9794
815.9	12.26	0.844	A'	0.9794
808.7	12.37	20.8	A'	0.9794
776.7	12.88	0.831	A'	0.9794
773.9	12.92	5.73	A"	0.9794
759.2	13.17	40.7	A"	0.9794
755.1	13.24	33.6	A"	0.9794
751.1	13.31	0.0113	A"	0.9794
748	13.37	0.158	A'	0.9794
744.6	13.43	2.09	A'	0.9794
738.5	13.54	0.0003	A"	0.9794
723.8	13.82	1.69	A"	0.9794
712	14.04	0.995	A"	0.9794
701.1	14.26	2.79	A'	0.9794
682.5	14.65	0.594	A'	0.9794
677.2	14.77	0.0163	A"	0.9794
644.7	15.51	0.541	A'	0.9794
634.7	15.76	0.171	A"	0.9794
622.4	16.07	0.0913	A'	0.9794
618.2	16.17	1.04	A'	0.9794
578.9	17.27	4.73	A'	0.9794
571.1	17.51	0.794	A'	0.9794
547.6	18.26	1.42	A"	0.9794
541.2	18.48	2.78	A'	0.9794
513.6	19.47	0.237	A"	0.9794
506.9	19.73	0.991	A"	0.9794
505	19.8	1.01	A'	0.9794
490.9	20.37	5.3	A'	0.9794
479.5	20.85	1.7	A'	0.9794
474.1	21.09	4.23	A"	0.9794
470.1	21.27	0.224	A"	0.9794
455.1	21.97	2.52	A"	0.9794
447.1	22.37	2.11	A'	0.9794
444.9	22.48	1.19	A"	0.9794
432.8	23.1	4.2	A'	0.9794
427.9	23.37	28.2	A"	0.9794
407.9	24.51	1.1	A"	0.9794
394.2	25.37	0.89	A"	0.9794
394	25.38	1.49	A'	0.9794
375	26.67	0.283	A"	0.9794
327.2	30.56	1.31	A'	0.9794
315.1	31.73	0.0006	A"	0.9794
294	34.01	5.28	A'	0.9794
291	34.37	3.2	A"	0.9794
248.9	40.18	0.165	A"	0.9794
231.3	43.23	0.753	A"	0.9794
224.8	44.49	0.263	A'	0.9794
191.5	52.22	1.88	A"	0.9794
173.4	57.67	0.531	A'	0.9794
168.4	59.39	0.328	A"	0.9794
140.2	71.32	0.22	A"	0.9794
132.9	75.24	0.26	A'	0.9794
110	90.88	0.141	A"	0.9794
83.39	119.9	0.718	A"	0.9794
76.66	130.5	0.0079	A"	0.9794
58.69	170.4	0.0437	A'	0.9794
39.8	251.3	0.0046	A"	0.9794
30.37	329.3	0.0167	A"	0.9794
16.25	615.4	0.261	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