NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3121	3.204	0.144	A	0.9597
3119	3.206	45.1	A	0.9597
3102	3.223	39.9	A	0.9597
3100	3.226	126	A	0.9597
3098	3.228	101	A	0.9597
3098	3.228	103	A	0.9597
3096	3.23	67.1	A	0.9597
3091	3.235	6.56	A	0.9597
3090	3.236	7.32	A	0.9597
3090	3.237	7.05	A	0.9597
3083	3.244	0.421	A	0.9597
3081	3.245	4.03	A	0.9597
3080	3.247	3	A	0.9597
3078	3.249	1.37	A	0.9597
3077	3.25	15.3	A	0.9597
3069	3.258	6.15	A	0.9597
3066	3.261	15.6	A	0.9597
3064	3.264	12	A	0.9597
3060	3.268	112	A	0.9597
3058	3.271	79.4	A	0.9597
3054	3.274	67.1	A	0.9597
3049	3.28	27.9	A	0.9597
3044	3.286	16.4	A	0.9597
3041	3.288	28.5	A	0.9597
3041	3.289	97.7	A	0.9597
3038	3.292	27.4	A	0.9597
1608	6.217	22.5	A	0.9691
1607	6.224	10	A	0.9691
1604	6.234	16.3	A	0.9691
1596	6.267	62.5	A	0.9691
1593	6.278	3.81	A	0.9691
1581	6.325	450	A	0.9691
1580	6.331	42.2	A	0.9691
1578	6.339	56.5	A	0.9691
1566	6.386	56	A	0.9691
1561	6.404	1.02e+3	A	0.9691
1556	6.428	35.7	A	0.9691
1550	6.452	1.92e+3	A	0.9691
1544	6.478	56.3	A	0.9691
1539	6.496	286	A	0.9691
1537	6.507	63.5	A	0.9691
1524	6.561	6.2	A	0.9691
1508	6.629	14.1	A	0.9691
1500	6.666	30.7	A	0.9691
1489	6.718	18.4	A	0.9691
1480	6.755	65.3	A	0.9691
1477	6.769	270	A	0.9691
1472	6.794	126	A	0.9691
1468	6.811	117	A	0.9691
1465	6.826	139	A	0.9691
1462	6.84	35.3	A	0.9691
1447	6.913	166	A	0.9691
1440	6.947	5.68	A	0.9691
1432	6.981	63.4	A	0.9691
1425	7.016	275	A	0.9691
1419	7.049	409	A	0.9691
1413	7.079	199	A	0.9691
1393	7.179	14.7	A	0.9691
1376	7.266	202	A	0.9691
1371	7.293	71.8	A	0.9691
1367	7.318	14.5	A	0.9691
1366	7.322	159	A	0.9691
1355	7.377	276	A	0.9691
1346	7.429	57.3	A	0.9691
1342	7.45	48.2	A	0.9691
1339	7.467	141	A	0.9691
1337	7.477	95	A	0.9691
1332	7.505	333	A	0.9691
1327	7.536	12.7	A	0.9691
1326	7.54	207	A	0.9691
1314	7.612	166	A	0.9691
1312	7.623	183	A	0.9691
1306	7.657	97.6	A	0.9691
1303	7.675	18.9	A	0.9691
1298	7.703	182	A	0.9691
1284	7.786	223	A	0.9691
1283	7.796	585	A	0.9691
1273	7.855	3.3	A	0.9691
1265	7.906	71.4	A	0.9691
1258	7.949	1.09e+3	A	0.9691
1257	7.955	8.48	A	0.9691
1251	7.995	1.22	A	0.9691
1247	8.022	13.4	A	0.9691
1245	8.034	40.4	A	0.9691
1239	8.068	1.19e+3	A	0.9691
1228	8.143	104	A	0.9691
1222	8.186	877	A	0.9691
1221	8.193	157	A	0.9691
1190	8.406	289	A	0.9691
1185	8.438	598	A	0.9691
1171	8.542	82.2	A	0.9691
1166	8.58	32.9	A	0.9691
1163	8.6	49.7	A	0.9691
1160	8.617	89.2	A	0.9691
1152	8.678	3.76	A	0.9691
1143	8.745	28.3	A	0.9691
1139	8.78	62.2	A	0.9691
1119	8.933	66	A	0.9691
1116	8.962	2.82	A	0.9691
1113	8.988	76	A	0.9691
1104	9.056	1.22e+3	A	0.9691
1093	9.148	404	A	0.9691
1087	9.197	25.7	A	0.9691
1079	9.268	584	A	0.9691
1074	9.314	406	A	0.9794
1068	9.367	19.8	A	0.9794
1060	9.432	59.5	A	0.9794
1055	9.479	92.2	A	0.9794
1046	9.557	99	A	0.9794
1041	9.604	1.07e+3	A	0.9794
1024	9.767	537	A	0.9794
996.2	10.04	5.59	A	0.9794
993.9	10.06	17.2	A	0.9794
989.8	10.1	20.2	A	0.9794
981.2	10.19	1.25e+3	A	0.9794
939	10.65	0.56	A	0.9794
933.3	10.71	0.0626	A	0.9794
929.6	10.76	70.7	A	0.9794
926.7	10.79	1.24	A	0.9794
923.2	10.83	1.48	A	0.9794
915.1	10.93	8.75	A	0.9794
904.8	11.05	0.233	A	0.9794
900.8	11.1	2.19	A	0.9794
896.6	11.15	1.4	A	0.9794
884.4	11.31	2.44	A	0.9794
883.4	11.32	0.0406	A	0.9794
875.8	11.42	4.73	A	0.9794
863.4	11.58	9.11	A	0.9794
862	11.6	3.89	A	0.9794
857.2	11.67	728	A	0.9794
839.8	11.91	0.617	A	0.9794
837.7	11.94	28.5	A	0.9794
830.8	12.04	0.906	A	0.9794
823.8	12.14	1.89	A	0.9794
818.8	12.21	5.48	A	0.9794
808.4	12.37	6.14	A	0.9794
804.3	12.43	0.514	A	0.9794
795.6	12.57	4.55	A	0.9794
786.5	12.71	3.94	A	0.9794
785.2	12.74	6.62	A	0.9794
783.1	12.77	3.52	A	0.9794
780.3	12.82	39.4	A	0.9794
772.2	12.95	175	A	0.9794
770.1	12.98	55.3	A	0.9794
768.1	13.02	30.5	A	0.9794
765.7	13.06	1.84	A	0.9794
760.1	13.16	23.1	A	0.9794
750.7	13.32	1.44	A	0.9794
747	13.39	85.5	A	0.9794
746.3	13.4	12.3	A	0.9794
742.2	13.47	24.6	A	0.9794
738.4	13.54	22.3	A	0.9794
732	13.66	25.8	A	0.9794
725.2	13.79	1.96	A	0.9794
720.7	13.88	6.01	A	0.9794
715.2	13.98	12.3	A	0.9794
709.6	14.09	0.0435	A	0.9794
701.4	14.26	0.518	A	0.9794
697.3	14.34	1.87	A	0.9794
693	14.43	30.1	A	0.9794
690	14.49	27.7	A	0.9794
686.1	14.58	32.7	A	0.9794
680.9	14.69	14.8	A	0.9794
664.2	15.06	1.33	A	0.9794
653.7	15.3	24.4	A	0.9794
648.3	15.43	7.66	A	0.9794
641	15.6	14.2	A	0.9794
630.9	15.85	0.83	A	0.9794
628.4	15.91	2.81	A	0.9794
615.3	16.25	6.79	A	0.9794
612.5	16.33	2.2	A	0.9794
607.5	16.46	2.66	A	0.9794
606.8	16.48	6.41	A	0.9794
605	16.53	3.1	A	0.9794
598.1	16.72	0.272	A	0.9794
582.2	17.18	0.865	A	0.9794
572.6	17.47	3.25	A	0.9794
571.9	17.49	17.7	A	0.9794
566.6	17.65	93.1	A	0.9794
554.5	18.03	0.678	A	0.9794
550.3	18.17	0.84	A	0.9794
530.6	18.84	0.975	A	0.9794
526.9	18.98	0.43	A	0.9794
525.6	19.02	12.7	A	0.9794
504.2	19.83	0.578	A	0.9794
500.9	19.96	8.14	A	0.9794
489.8	20.41	0.531	A	0.9794
485.3	20.61	1.86	A	0.9794
476	21.01	0.461	A	0.9794
471.2	21.22	36	A	0.9794
470.8	21.24	1.68	A	0.9794
463.2	21.59	3.93	A	0.9794
459.3	21.77	3.7	A	0.9794
453.2	22.07	2.91	A	0.9794
434.9	22.99	133	A	0.9794
427.5	23.39	0.205	A	0.9794
424.1	23.58	19.7	A	0.9794
416.8	23.99	75.1	A	0.9794
412	24.27	22.5	A	0.9794
395	25.32	69.6	A	0.9794
387.8	25.78	24.8	A	0.9794
372	26.88	20.4	A	0.9794
337.4	29.63	11.7	A	0.9794
334.4	29.9	0.0779	A	0.9794
323.6	30.9	0.448	A	0.9794
311.6	32.09	4.16	A	0.9794
306.4	32.64	0.329	A	0.9794
301.7	33.14	0.714	A	0.9794
294.3	33.98	4.2	A	0.9794
287.2	34.81	4.74	A	0.9794
284.2	35.18	1.46	A	0.9794
278.2	35.95	45.9	A	0.9794
263.9	37.89	0.574	A	0.9794
257.3	38.87	0.0822	A	0.9794
209.9	47.63	3.15	A	0.9794
187.4	53.37	22.5	A	0.9794
172.5	57.97	2.72	A	0.9794
159.8	62.57	0.405	A	0.9794
149.9	66.72	0.999	A	0.9794
148.7	67.25	0.431	A	0.9794
134	74.63	9.01	A	0.9794
122.5	81.6	0.553	A	0.9794
113.6	87.99	0.148	A	0.9794
107.1	93.35	1.28	A	0.9794
79.21	126.2	0.777	A	0.9794
72.59	137.8	0.0685	A	0.9794
72.01	138.9	0.0466	A	0.9794
64.91	154.1	0.178	A	0.9794
53.69	186.3	0.558	A	0.9794
30.93	323.3	0.0106	A	0.9794
28.15	355.3	0.0125	A	0.9794
24.67	405.4	0.151	A	0.9794
12.03	831.3	0.0414	A	0.9794
10.08	992.5	0.0644	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