NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3096	3.23	56.7	A'	0.9597
3089	3.237	59.7	A'	0.9597
3076	3.251	1.57	A'	0.9597
3069	3.259	5.76	A'	0.9597
3047	3.282	93.6	A'	0.9597
3046	3.283	231	A'	0.9597
3045	3.285	125	A'	0.9597
3044	3.286	24.1	A'	0.9597
3035	3.295	63.5	A'	0.9597
3034	3.296	24.1	A'	0.9597
3029	3.302	8.34	A'	0.9597
3027	3.303	20.6	A'	0.9597
3025	3.306	45.3	A'	0.9597
3024	3.307	49.2	A'	0.9597
3022	3.309	0.649	A'	0.9597
3021	3.31	0.622	A'	0.9597
1612	6.204	39	A'	0.9691
1599	6.255	49.2	A'	0.9691
1595	6.271	43.1	A'	0.9691
1584	6.313	79.4	A'	0.9691
1581	6.325	29.9	A'	0.9691
1575	6.351	161	A'	0.9691
1561	6.406	171	A'	0.9691
1556	6.428	32.5	A'	0.9691
1542	6.484	79.3	A'	0.9691
1534	6.518	28.7	A'	0.9691
1526	6.552	17.8	A'	0.9691
1504	6.647	2.16	A'	0.9691
1495	6.688	2.71	A'	0.9691
1483	6.743	13.4	A'	0.9691
1476	6.774	4.05	A'	0.9691
1455	6.875	1.6	A'	0.9691
1452	6.887	24.8	A'	0.9691
1446	6.917	15.3	A'	0.9691
1425	7.015	9.21	A'	0.9691
1423	7.029	1.18	A'	0.9691
1416	7.062	11.4	A'	0.9691
1410	7.094	3.72	A'	0.9691
1399	7.149	18.5	A'	0.9691
1381	7.239	2.46	A'	0.9691
1380	7.247	7	A'	0.9691
1374	7.279	30.4	A'	0.9691
1364	7.331	35.6	A'	0.9691
1352	7.398	2.96	A'	0.9691
1349	7.414	49.4	A'	0.9691
1336	7.487	41.2	A'	0.9691
1330	7.517	55.1	A'	0.9691
1325	7.545	118	A'	0.9691
1316	7.596	11.7	A'	0.9691
1311	7.631	83.9	A'	0.9691
1301	7.687	13.7	A'	0.9691
1285	7.781	110	A'	0.9691
1278	7.822	43.3	A'	0.9691
1260	7.937	179	A'	0.9691
1247	8.022	38.1	A'	0.9691
1236	8.088	16.3	A'	0.9691
1229	8.137	42.8	A'	0.9691
1217	8.215	26	A'	0.9691
1205	8.3	56.8	A'	0.9691
1200	8.331	6.29	A'	0.9691
1192	8.392	7.08	A'	0.9691
1175	8.512	2.39	A'	0.9691
1166	8.58	12.3	A'	0.9691
1156	8.651	2.56	A'	0.9691
1148	8.707	39.9	A'	0.9691
1140	8.774	4.8	A'	0.9691
1137	8.797	1.92	A'	0.9691
1124	8.894	11.7	A'	0.9691
1101	9.082	30.4	A'	0.9691
1092	9.158	6.33	A'	0.9691
1079	9.269	11.4	A'	0.9794
1077	9.286	0.365	A'	0.9691
1050	9.525	2.57	A'	0.9794
1016	9.846	12.7	A'	0.9794
990.4	10.1	4.2	A'	0.9794
943	10.6	1.81	A'	0.9794
927.5	10.78	3.67	A'	0.9794
923	10.83	0.0397	A"	0.9794
910.7	10.98	0.265	A"	0.9794
908.9	11	0.0102	A"	0.9794
903.5	11.07	0.0853	A"	0.9794
899.2	11.12	0.57	A"	0.9794
884.5	11.31	0.141	A"	0.9794
882.3	11.33	0.222	A'	0.9794
860.5	11.62	10.5	A'	0.9794
839.5	11.91	1.05	A'	0.9794
835	11.98	95.2	A"	0.9794
824.3	12.13	5.65	A'	0.9794
822.4	12.16	1.67	A"	0.9794
818.7	12.21	5.43	A"	0.9794
808.9	12.36	18.5	A"	0.9794
798	12.53	6.3	A"	0.9794
791.2	12.64	2	A'	0.9794
782.8	12.78	0.379	A"	0.9794
773.8	12.92	8.7	A"	0.9794
767.3	13.03	0.439	A"	0.9794
766.6	13.04	4.63	A'	0.9794
760	13.16	0.378	A"	0.9794
757.1	13.21	14.8	A"	0.9794
747.9	13.37	6.22	A"	0.9794
744.6	13.43	1.22	A"	0.9794
733.1	13.64	8.01	A"	0.9794
718.8	13.91	26.2	A"	0.9794
710.9	14.07	1.92	A'	0.9794
700.7	14.27	2.31	A"	0.9794
694.3	14.4	0.361	A'	0.9794
691.2	14.47	1.06	A'	0.9794
675	14.81	0.518	A"	0.9794
654.1	15.29	0.0962	A"	0.9794
652.5	15.33	3.98	A'	0.9794
643.2	15.55	1.08	A'	0.9794
624.7	16.01	0.367	A"	0.9794
621.5	16.09	7.76	A'	0.9794
614.2	16.28	0.593	A"	0.9794
607.4	16.46	4.09	A"	0.9794
604.6	16.54	1.53	A'	0.9794
598.3	16.71	0.395	A"	0.9794
584.6	17.11	0.428	A'	0.9794
572.2	17.48	1.66	A"	0.9794
566.7	17.64	0.739	A'	0.9794
564.3	17.72	0.0114	A"	0.9794
545.7	18.32	0.0284	A"	0.9794
538.8	18.56	0.744	A'	0.9794
531.9	18.8	0.058	A'	0.9794
527.9	18.94	0.354	A"	0.9794
514.2	19.45	1.78	A"	0.9794
508.6	19.66	2.63	A'	0.9794
490.9	20.37	0.482	A'	0.9794
487.7	20.5	0.0199	A"	0.9794
469.1	21.32	0.0096	A"	0.9794
438.8	22.79	6.25	A'	0.9794
434.1	23.04	2.59	A'	0.9794
415	24.1	0.0656	A"	0.9794
406.7	24.59	2.73	A'	0.9794
372.6	26.84	1.14	A'	0.9794
364.7	27.42	0.0177	A"	0.9794
362.3	27.6	4.32	A'	0.9794
356.9	28.02	1.49	A"	0.9794
349.7	28.59	0.0187	A"	0.9794
327.1	30.57	0.126	A"	0.9794
315.4	31.71	2.32	A'	0.9794
294.6	33.95	0.784	A'	0.9794
286.4	34.91	0.563	A"	0.9794
276.3	36.2	2.29	A'	0.9794
266.1	37.58	0.359	A"	0.9794
238.5	41.93	8.45	A'	0.9794
238.2	41.99	0.549	A"	0.9794
221.8	45.09	0.0863	A"	0.9794
191.1	52.32	0.0054	A"	0.9794
155.3	64.4	0.103	A"	0.9794
128.2	77.99	0.0191	A"	0.9794
111.9	89.36	0.0076	A"	0.9794
98.46	101.6	0.633	A"	0.9794
77.72	128.7	0.158	A"	0.9794
43.66	229.1	0.0124	A"	0.9794
27.69	361.2	0.0022	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