NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3116	3.209	9.52	A'	0.9597
3103	3.223	6.25	A'	0.9597
3094	3.232	21.2	A'	0.9597
3093	3.233	0.744	A'	0.9597
3084	3.242	20.7	A'	0.9597
3084	3.243	2.95	A'	0.9597
3083	3.244	52.3	A'	0.9597
3082	3.245	33.7	A'	0.9597
3081	3.246	1.78	A'	0.9597
3080	3.247	0.83	A'	0.9597
3075	3.252	0.918	A'	0.9597
3074	3.254	5.66	A'	0.9597
3070	3.257	0.455	A'	0.9597
3069	3.258	0.0237	A'	0.9597
3068	3.26	0.0406	A'	0.9597
3067	3.261	0.11	A'	0.9597
3066	3.262	0.662	A'	0.9597
3065	3.262	0.738	A'	0.9597
1611	6.207	97.7	A'	0.9691
1610	6.213	18.4	A'	0.9691
1601	6.248	41.8	A'	0.9691
1598	6.258	125	A'	0.9691
1589	6.295	698	A'	0.9691
1578	6.336	227	A'	0.9691
1573	6.355	23.8	A'	0.9691
1571	6.367	4.53	A'	0.9691
1558	6.417	0.97	A'	0.9691
1537	6.505	6.99	A'	0.9691
1534	6.518	0.25	A'	0.9691
1524	6.563	1.39	A'	0.9691
1507	6.636	0.0305	A'	0.9691
1489	6.717	3.17	A'	0.9691
1487	6.727	2.63	A'	0.9691
1477	6.771	7.2	A'	0.9691
1470	6.805	3	A'	0.9691
1461	6.846	38.6	A'	0.9691
1452	6.888	1.48	A'	0.9691
1441	6.937	1.98	A'	0.9691
1439	6.948	3.45	A'	0.9691
1435	6.968	9.72	A'	0.9691
1427	7.009	5.38	A'	0.9691
1415	7.07	17.8	A'	0.9691
1411	7.087	0.326	A'	0.9691
1397	7.159	21.5	A'	0.9691
1395	7.168	17.9	A'	0.9691
1393	7.181	29.9	A'	0.9691
1385	7.222	0.178	A'	0.9691
1378	7.255	2.09	A'	0.9691
1367	7.314	86.3	A'	0.9691
1362	7.342	23.9	A'	0.9691
1348	7.419	2.35	A'	0.9691
1343	7.447	212	A'	0.9691
1340	7.463	120	A'	0.9691
1316	7.597	13.3	A'	0.9691
1308	7.646	115	A'	0.9691
1301	7.686	44.1	A'	0.9691
1291	7.747	15.2	A'	0.9691
1259	7.946	23.3	A'	0.9691
1254	7.977	10.7	A'	0.9691
1234	8.102	63.8	A'	0.9691
1230	8.133	164	A'	0.9691
1221	8.191	2.89	A'	0.9691
1217	8.22	5.61	A'	0.9691
1214	8.235	34.2	A'	0.9691
1211	8.258	75.5	A'	0.9691
1205	8.301	17.3	A'	0.9691
1184	8.448	29.1	A'	0.9691
1180	8.473	13.3	A'	0.9691
1174	8.515	56.3	A'	0.9691
1157	8.642	9.56	A'	0.9691
1149	8.703	14.6	A'	0.9691
1148	8.712	2.26	A'	0.9691
1147	8.719	6.55	A'	0.9691
1142	8.758	9.72	A'	0.9691
1132	8.837	10.5	A'	0.9691
1095	9.129	3.02	A'	0.9691
1086	9.207	13.2	A'	0.9794
1055	9.48	5.41	A'	0.9794
1046	9.563	19.1	A'	0.9794
998.7	10.01	0.0438	A'	0.9794
994.2	10.06	0.674	A'	0.9794
979.8	10.21	0.191	A"	0.9794
975.8	10.25	0.0125	A"	0.9794
968.6	10.32	0.249	A"	0.9794
967.9	10.33	0.0971	A"	0.9794
966.7	10.34	6.85	A'	0.9794
960.8	10.41	0.116	A"	0.9794
952.3	10.5	0.0217	A"	0.9794
951.2	10.51	0.0551	A"	0.9794
919.9	10.87	0.158	A"	0.9794
909.8	10.99	1.01	A'	0.9794
886.8	11.28	115	A"	0.9794
884.8	11.3	0.342	A'	0.9794
881.4	11.35	22.4	A"	0.9794
867.8	11.52	0.0096	A"	0.9794
858.1	11.65	28.6	A"	0.9794
846.9	11.81	34.2	A"	0.9794
839.3	11.91	0.528	A'	0.9794
834.1	11.99	0.306	A"	0.9794
812.4	12.31	0.396	A"	0.9794
808.6	12.37	8.8	A'	0.9794
805.9	12.41	4.26	A"	0.9794
793	12.61	9.89	A'	0.9794
790.2	12.65	0.699	A"	0.9794
785.2	12.74	3.68	A'	0.9794
783.4	12.77	0.0205	A"	0.9794
766.5	13.05	3.91	A"	0.9794
761.4	13.13	2.49	A"	0.9794
757.4	13.2	0.0779	A"	0.9794
753.5	13.27	2.99	A'	0.9794
745.3	13.42	0.4	A'	0.9794
733.7	13.63	3.46	A"	0.9794
722	13.85	1.26	A"	0.9794
713.1	14.02	0.706	A'	0.9794
708	14.12	1.46	A'	0.9794
698.6	14.31	5.19	A"	0.9794
674.9	14.82	0.158	A'	0.9794
672.7	14.87	2.01	A"	0.9794
655.1	15.27	1.36	A"	0.9794
652.7	15.32	4.16	A'	0.9794
641.8	15.58	3.52	A"	0.9794
633.3	15.79	0.558	A'	0.9794
627.9	15.93	2.45	A"	0.9794
624.7	16.01	1.47	A'	0.9794
598.1	16.72	5.26	A"	0.9794
588	17.01	8.21	A'	0.9794
571.3	17.5	1.8	A"	0.9794
568.6	17.59	0.15	A'	0.9794
558.3	17.91	0.507	A"	0.9794
541.1	18.48	7.67	A"	0.9794
539.3	18.54	1.55	A"	0.9794
538.2	18.58	1.12	A'	0.9794
523.6	19.1	2.84	A'	0.9794
512.7	19.51	0.352	A'	0.9794
509.1	19.64	0.126	A"	0.9794
500.1	19.99	1.16	A'	0.9794
491.9	20.33	0.0028	A"	0.9794
484.9	20.62	0.0386	A'	0.9794
472.8	21.15	0.515	A'	0.9794
469.1	21.32	0.0045	A"	0.9794
449.8	22.23	0.427	A"	0.9794
445.6	22.44	2.27	A'	0.9794
427.6	23.38	0.16	A"	0.9794
411.6	24.3	0.369	A'	0.9794
400.7	24.95	0.596	A'	0.9794
391.2	25.56	8.34	A'	0.9794
381.5	26.22	6.6	A'	0.9794
375.3	26.64	0.356	A"	0.9794
361.9	27.63	0.293	A'	0.9794
329.6	30.34	0.0073	A"	0.9794
297.7	33.59	0.17	A"	0.9794
293.5	34.08	0.0013	A"	0.9794
290.6	34.42	0.0437	A"	0.9794
280.6	35.64	0.165	A"	0.9794
249.9	40.02	0.0271	A'	0.9794
248.2	40.29	0.172	A"	0.9794
230.5	43.37	1.87	A"	0.9794
208.4	47.98	1.03	A'	0.9794
191.6	52.19	2.63	A"	0.9794
182.4	54.82	1.12	A"	0.9794
147.4	67.86	0.994	A"	0.9794
116.1	86.1	0.314	A"	0.9794
114.7	87.19	0.499	A'	0.9794
110.2	90.78	2.86	A"	0.9794
93.54	106.9	0.178	A"	0.9794
70.15	142.5	0.038	A"	0.9794
30.22	331	0.432	A"	0.9794
17.68	565.6	0.0554	A"	0.9794

Vibrations

Note(s):

# b3lyp/6-31G* freq guess=check geom=check int=grid=ultrafine

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