NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3104	3.222	1.66	A'	0.9597
3100	3.226	19.5	A'	0.9597
3095	3.231	0.256	A'	0.9597
3095	3.231	2.14	A'	0.9597
3090	3.236	3.4	A'	0.9597
3090	3.236	2.85	A'	0.9597
3083	3.244	2.1	A'	0.9597
3080	3.246	0.297	A'	0.9597
3078	3.249	8.59	A'	0.9597
3077	3.249	0.282	A'	0.9597
3076	3.251	1.33	A'	0.9597
3074	3.253	1.48	A'	0.9597
3073	3.254	0.705	A'	0.9597
3072	3.255	0.56	A'	0.9597
3072	3.255	0.832	A'	0.9597
3072	3.255	0.744	A'	0.9597
3071	3.257	5.26	A'	0.9597
3070	3.257	0.0393	A'	0.9597
3070	3.257	0.278	A'	0.9597
3069	3.259	0.102	A'	0.9597
1605	6.231	105	A'	0.9691
1601	6.245	100	A'	0.9691
1593	6.278	279	A'	0.9691
1583	6.317	62.2	A'	0.9691
1564	6.395	15.1	A'	0.9691
1548	6.458	133	A'	0.9691
1540	6.494	714	A'	0.9691
1535	6.517	650	A'	0.9691
1525	6.558	18	A'	0.9691
1518	6.59	1.13e+3	A'	0.9691
1513	6.609	15.5	A'	0.9691
1500	6.667	0.108	A'	0.9691
1494	6.692	22.1	A'	0.9691
1482	6.745	30.7	A'	0.9691
1471	6.8	215	A'	0.9691
1457	6.866	22.1	A'	0.9691
1445	6.922	11.7	A'	0.9691
1437	6.961	40.9	A'	0.9691
1426	7.012	73.4	A'	0.9691
1418	7.053	897	A'	0.9691
1409	7.095	185	A'	0.9691
1407	7.109	128	A'	0.9691
1399	7.149	2.08	A'	0.9691
1391	7.189	30.6	A'	0.9691
1385	7.222	217	A'	0.9691
1369	7.306	1.44e+3	A'	0.9691
1362	7.344	1.04e+3	A'	0.9691
1360	7.355	13	A'	0.9691
1324	7.553	0.0638	A'	0.9691
1317	7.594	71	A'	0.9691
1301	7.686	23.3	A'	0.9691
1299	7.699	20.2	A'	0.9691
1286	7.774	11.8	A'	0.9691
1282	7.803	1.86	A'	0.9691
1275	7.844	26.2	A'	0.9691
1269	7.879	74	A'	0.9691
1266	7.901	1.03	A'	0.9691
1257	7.953	44.3	A'	0.9691
1240	8.067	17.4	A'	0.9691
1221	8.187	214	A'	0.9691
1213	8.247	334	A'	0.9691
1199	8.343	4.8	A'	0.9691
1194	8.372	13.1	A'	0.9691
1188	8.419	247	A'	0.9691
1185	8.436	367	A'	0.9691
1178	8.487	6.2	A'	0.9691
1168	8.559	37.4	A'	0.9691
1166	8.579	10.7	A'	0.9691
1145	8.737	37.7	A'	0.9691
1129	8.854	395	A'	0.9691
1119	8.936	7.7	A'	0.9691
1097	9.113	557	A'	0.9691
1031	9.695	5.43	A'	0.9794
1022	9.784	9.01	A'	0.9794
1012	9.885	0.0369	A"	0.9794
1002	9.979	0.0051	A"	0.9794
986.9	10.13	0.482	A"	0.9794
977.7	10.23	10.9	A"	0.9794
971.4	10.29	14	A'	0.9794
967.4	10.34	5.21	A"	0.9794
963.9	10.37	13.3	A"	0.9794
954.5	10.48	50.8	A"	0.9794
936.9	10.67	0.969	A"	0.9794
927.1	10.79	2.09	A"	0.9794
916	10.92	14.9	A"	0.9794
906.7	11.03	1.12	A'	0.9794
905.9	11.04	2.17	A"	0.9794
901.6	11.09	4.94	A'	0.9794
899.6	11.12	36.7	A"	0.9794
888.8	11.25	4.8	A"	0.9794
884.1	11.31	0.428	A'	0.9794
879.9	11.36	1.15	A"	0.9794
868	11.52	0.162	A"	0.9794
859.6	11.63	0.0002	A"	0.9794
856	11.68	0.484	A"	0.9794
851.8	11.74	0.0416	A'	0.9794
837.7	11.94	0.0227	A'	0.9794
821.1	12.18	3.62	A"	0.9794
817.3	12.24	1.85	A'	0.9794
791.3	12.64	11.3	A'	0.9794
766.9	13.04	20	A'	0.9794
760.8	13.14	46.3	A"	0.9794
760.6	13.15	4.79	A"	0.9794
755.6	13.24	11.5	A"	0.9794
750.4	13.33	18.4	A"	0.9794
749.5	13.34	0.0804	A"	0.9794
747.2	13.38	2.55	A'	0.9794
743.5	13.45	1.24	A'	0.9794
733.6	13.63	0.142	A"	0.9794
721	13.87	16.2	A'	0.9794
713.2	14.02	0.143	A"	0.9794
678.1	14.75	0.182	A"	0.9794
659.2	15.17	2.41	A'	0.9794
642.9	15.55	4.28	A'	0.9794
640.9	15.6	0.831	A"	0.9794
620.8	16.11	0.007	A'	0.9794
619	16.16	0.507	A'	0.9794
616.2	16.23	1.73	A'	0.9794
578.1	17.3	22.8	A'	0.9794
558.9	17.89	3.49	A'	0.9794
527.1	18.97	0.0232	A"	0.9794
521.1	19.19	57.3	A'	0.9794
514	19.45	0.255	A"	0.9794
507.2	19.72	0.166	A"	0.9794
483.2	20.69	0.168	A'	0.9794
472.4	21.17	6.91	A"	0.9794
467.5	21.39	72	A'	0.9794
465.3	21.49	4.95	A"	0.9794
455	21.98	3.76	A"	0.9794
439.9	22.73	4.24	A"	0.9794
435.9	22.94	3.74	A'	0.9794
424.8	23.54	22.3	A"	0.9794
413.8	24.17	0.84	A"	0.9794
413.7	24.17	9.47	A'	0.9794
399.1	25.06	2.44	A"	0.9794
384.5	26.01	16	A'	0.9794
370.8	26.97	0.0027	A"	0.9794
326.8	30.6	1.21	A"	0.9794
321.8	31.07	12.4	A'	0.9794
294.2	33.99	2.08	A'	0.9794
287.5	34.78	0.192	A"	0.9794
255.4	39.15	0.0406	A"	0.9794
240.2	41.63	0.0226	A"	0.9794
213.4	46.86	0.523	A'	0.9794
204.9	48.8	0.0172	A"	0.9794
189.6	52.73	0.0128	A'	0.9794
172.8	57.85	0.29	A"	0.9794
144.4	69.27	0.997	A"	0.9794
119.2	83.89	2.11	A'	0.9794
118.1	84.65	0.495	A"	0.9794
83.86	119.2	0.425	A"	0.9794
78.86	126.8	0.752	A"	0.9794
54.28	184.2	1.48	A'	0.9794
48.07	208.1	0.0273	A"	0.9794
31.73	315.2	0.006	A"	0.9794
21.18	472.1	0.444	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