NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3130	3.195	2.93	A'	0.9597
3121	3.204	2.41	A'	0.9597
3114	3.211	5.32	A'	0.9597
3111	3.215	1.05	A'	0.9597
3107	3.219	5.03	A'	0.9597
3106	3.219	1.12	A'	0.9597
3101	3.224	0.5	A'	0.9597
3096	3.23	0.404	A'	0.9597
3095	3.231	1.23	A'	0.9597
3093	3.233	0.86	A'	0.9597
3088	3.238	0.0387	A'	0.9597
3086	3.24	1.28	A'	0.9597
3084	3.243	1.38	A'	0.9597
3083	3.243	1.95	A'	0.9597
3083	3.244	0.551	A'	0.9597
3081	3.246	0.765	A'	0.9597
3081	3.246	0.386	A'	0.9597
3079	3.248	0.566	A'	0.9597
3075	3.252	0.957	A'	0.9597
3074	3.253	0.255	A'	0.9597
1591	6.284	418	A'	0.9691
1585	6.309	109	A'	0.9691
1568	6.377	421	A'	0.9691
1565	6.392	321	A'	0.9691
1558	6.419	121	A'	0.9691
1549	6.458	26.2	A'	0.9691
1546	6.468	526	A'	0.9691
1536	6.512	484	A'	0.9691
1528	6.543	466	A'	0.9691
1523	6.566	11.2	A'	0.9691
1517	6.591	54.8	A'	0.9691
1515	6.6	122	A'	0.9691
1503	6.652	223	A'	0.9691
1488	6.722	236	A'	0.9691
1481	6.751	44.9	A'	0.9691
1466	6.821	170	A'	0.9691
1443	6.93	12.1	A'	0.9691
1437	6.959	0.143	A'	0.9691
1435	6.97	6.62	A'	0.9691
1426	7.012	11.6	A'	0.9691
1426	7.014	25.3	A'	0.9691
1392	7.183	213	A'	0.9691
1381	7.244	31.2	A'	0.9691
1369	7.303	170	A'	0.9691
1366	7.322	0.586	A'	0.9691
1351	7.401	395	A'	0.9691
1345	7.435	576	A'	0.9691
1335	7.492	1.02e+3	A'	0.9691
1319	7.582	157	A'	0.9691
1307	7.65	160	A'	0.9691
1294	7.73	44.1	A'	0.9691
1285	7.785	455	A'	0.9691
1277	7.831	135	A'	0.9691
1272	7.863	210	A'	0.9691
1268	7.886	5.94	A'	0.9691
1255	7.965	17.5	A'	0.9691
1253	7.983	164	A'	0.9691
1240	8.066	43.3	A'	0.9691
1231	8.123	10.2	A'	0.9691
1224	8.171	135	A'	0.9691
1215	8.228	489	A'	0.9691
1201	8.327	272	A'	0.9691
1191	8.396	13.9	A'	0.9691
1184	8.445	25.4	A'	0.9691
1180	8.475	2.58	A'	0.9691
1166	8.573	23.2	A'	0.9691
1163	8.598	266	A'	0.9691
1139	8.78	257	A'	0.9691
1133	8.822	10.3	A'	0.9691
1127	8.872	66.4	A'	0.9691
1102	9.071	86.3	A'	0.9691
1082	9.242	6.15	A'	0.9794
1049	9.531	20.6	A'	0.9794
1038	9.636	12.4	A'	0.9794
1032	9.689	12	A'	0.9794
1005	9.947	0.038	A"	0.9794
1001	9.987	0.0323	A"	0.9794
984.1	10.16	0.0036	A"	0.9794
977.3	10.23	2.35	A"	0.9794
970.4	10.31	3.48	A"	0.9794
969.4	10.32	1.87	A'	0.9794
968.4	10.33	0.444	A"	0.9794
955.2	10.47	0.552	A"	0.9794
948.5	10.54	0.255	A"	0.9794
923.7	10.83	16.8	A"	0.9794
914.4	10.94	2.03	A'	0.9794
907.5	11.02	49	A"	0.9794
900.1	11.11	0.516	A"	0.9794
894.9	11.17	3.3	A'	0.9794
878.6	11.38	2.43	A"	0.9794
864.4	11.57	12.9	A'	0.9794
864.3	11.57	8.04	A"	0.9794
861.7	11.61	5.45	A"	0.9794
855.8	11.69	48.5	A'	0.9794
838.8	11.92	23.4	A"	0.9794
838.4	11.93	2.53	A'	0.9794
835.5	11.97	11.4	A"	0.9794
830	12.05	2.06	A"	0.9794
820.6	12.19	23.8	A'	0.9794
812	12.31	21.4	A"	0.9794
791.2	12.64	5.31	A'	0.9794
774	12.92	0.0934	A"	0.9794
758.7	13.18	0.116	A"	0.9794
758.6	13.18	52.7	A"	0.9794
755.3	13.24	19.8	A"	0.9794
748.4	13.36	12.3	A'	0.9794
738.7	13.54	14.2	A"	0.9794
732.2	13.66	0.36	A"	0.9794
731.3	13.68	2.47	A'	0.9794
697.9	14.33	0.331	A"	0.9794
686	14.58	24.4	A'	0.9794
666.3	15.01	14.6	A'	0.9794
658.4	15.19	2.69	A"	0.9794
645.6	15.49	3.47	A'	0.9794
611.3	16.36	0.182	A'	0.9794
610.9	16.37	0.628	A"	0.9794
596.4	16.77	17.7	A'	0.9794
569.8	17.55	65.9	A'	0.9794
548.6	18.23	13	A'	0.9794
546.6	18.3	0.155	A"	0.9794
527.3	18.96	28	A'	0.9794
514.3	19.44	57.5	A'	0.9794
513.9	19.46	0.0866	A"	0.9794
508.2	19.68	0.191	A"	0.9794
498.4	20.07	11.7	A'	0.9794
495.9	20.17	0.0242	A"	0.9794
484.1	20.66	4.53	A"	0.9794
473.2	21.13	26.6	A'	0.9794
454.4	22.01	6.17	A'	0.9794
442.5	22.6	1.17	A"	0.9794
435.3	22.97	10.5	A"	0.9794
426.4	23.45	54.2	A'	0.9794
415.3	24.08	2.72	A"	0.9794
400.7	24.95	6.21	A"	0.9794
400	25	6.91	A'	0.9794
379.1	26.38	0.0635	A"	0.9794
336.8	29.69	17.3	A'	0.9794
326.6	30.62	0.0376	A"	0.9794
294.5	33.96	1.11	A"	0.9794
293.5	34.07	30.6	A'	0.9794
270.3	37	0.959	A"	0.9794
243.7	41.03	3.59	A"	0.9794
238	42.02	8.11	A'	0.9794
221.1	45.23	0.0033	A"	0.9794
198.1	50.48	3.51	A'	0.9794
182	54.95	2.37	A"	0.9794
157.2	63.63	0.374	A"	0.9794
133.3	75.04	1.19	A'	0.9794
122.1	81.87	0.186	A"	0.9794
99.94	100.1	0.306	A"	0.9794
87.79	113.9	1.3	A"	0.9794
53.98	185.3	0.0764	A'	0.9794
53.07	188.4	0.31	A"	0.9794
43.83	228.2	0.454	A"	0.9794
24.74	404.2	0.556	A"	0.9794
14.39	695.1	0.144	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