NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3110	3.216	0.984	A'	0.9597
3107	3.219	8.2	A'	0.9597
3106	3.22	0.955	A'	0.9597
3102	3.223	2.67	A'	0.9597
3095	3.231	0.43	A'	0.9597
3093	3.233	1.46	A'	0.9597
3093	3.233	0.203	A'	0.9597
3091	3.235	0.931	A'	0.9597
3089	3.237	2.56	A'	0.9597
3087	3.24	0.505	A'	0.9597
3085	3.241	0.651	A'	0.9597
3083	3.243	1.81	A'	0.9597
3083	3.244	0.542	A'	0.9597
3081	3.246	1.42	A'	0.9597
3081	3.246	0.336	A'	0.9597
3079	3.248	0.683	A'	0.9597
3078	3.249	0.586	A'	0.9597
3076	3.251	0.0431	A'	0.9597
3075	3.252	1.22	A'	0.9597
3074	3.253	0.309	A'	0.9597
1593	6.279	139	A'	0.9691
1588	6.296	146	A'	0.9691
1577	6.34	287	A'	0.9691
1569	6.374	604	A'	0.9691
1560	6.412	42	A'	0.9691
1557	6.424	96.9	A'	0.9691
1540	6.494	443	A'	0.9691
1534	6.518	886	A'	0.9691
1529	6.541	333	A'	0.9691
1523	6.566	42.7	A'	0.9691
1519	6.583	39.3	A'	0.9691
1505	6.642	69.8	A'	0.9691
1488	6.718	16.2	A'	0.9691
1487	6.725	80.2	A'	0.9691
1472	6.795	65.6	A'	0.9691
1453	6.88	56.6	A'	0.9691
1449	6.901	143	A'	0.9691
1439	6.951	182	A'	0.9691
1433	6.979	59.2	A'	0.9691
1426	7.012	53.1	A'	0.9691
1426	7.014	65.5	A'	0.9691
1408	7.101	33.6	A'	0.9691
1388	7.202	28.2	A'	0.9691
1374	7.278	35.3	A'	0.9691
1365	7.325	57.7	A'	0.9691
1360	7.354	221	A'	0.9691
1350	7.406	451	A'	0.9691
1341	7.455	678	A'	0.9691
1323	7.561	62	A'	0.9691
1309	7.639	177	A'	0.9691
1297	7.709	109	A'	0.9691
1289	7.76	5.78	A'	0.9691
1281	7.806	83	A'	0.9691
1275	7.843	127	A'	0.9691
1269	7.883	62.7	A'	0.9691
1251	7.995	45.4	A'	0.9691
1241	8.06	1.25	A'	0.9691
1238	8.081	11	A'	0.9691
1223	8.176	67.3	A'	0.9691
1221	8.191	209	A'	0.9691
1211	8.257	27.3	A'	0.9691
1198	8.345	298	A'	0.9691
1192	8.389	65.3	A'	0.9691
1191	8.399	3.7	A'	0.9691
1181	8.464	71.8	A'	0.9691
1167	8.569	28.9	A'	0.9691
1163	8.602	31.6	A'	0.9691
1141	8.761	142	A'	0.9691
1134	8.815	78.4	A'	0.9691
1122	8.911	26.4	A'	0.9691
1104	9.06	20.9	A'	0.9691
1092	9.157	20.3	A'	0.9691
1047	9.549	22.2	A'	0.9794
1038	9.637	12.2	A'	0.9794
1014	9.866	12.9	A'	0.9794
1005	9.946	0.0282	A"	0.9794
1002	9.982	0.118	A"	0.9794
985.2	10.15	0.0474	A"	0.9794
981.1	10.19	0.041	A"	0.9794
978.9	10.22	0.75	A"	0.9794
970.1	10.31	4.3	A"	0.9794
968.3	10.33	2.63	A'	0.9794
959	10.43	2.39	A"	0.9794
924.5	10.82	26.4	A"	0.9794
922	10.85	10.5	A'	0.9794
912.9	10.95	45.2	A"	0.9794
904.3	11.06	16.7	A"	0.9794
897.4	11.14	13.3	A"	0.9794
895.9	11.16	1.01	A'	0.9794
894.9	11.17	14.3	A"	0.9794
877.1	11.4	0.832	A"	0.9794
874.7	11.43	17.3	A'	0.9794
863.5	11.58	0.661	A"	0.9794
859.7	11.63	1.37	A"	0.9794
843.5	11.86	0.067	A'	0.9794
835.3	11.97	0.353	A'	0.9794
831.8	12.02	1.23	A"	0.9794
827.5	12.08	17.5	A"	0.9794
812.1	12.31	10.4	A"	0.9794
793.4	12.6	3.89	A'	0.9794
765.7	13.06	0.521	A"	0.9794
761	13.14	29.3	A"	0.9794
760.8	13.14	15.7	A'	0.9794
759.6	13.16	0.213	A"	0.9794
756.3	13.22	39.9	A"	0.9794
752	13.3	0.0025	A"	0.9794
744.3	13.44	7.36	A'	0.9794
733.3	13.64	4.22	A'	0.9794
733	13.64	2.86	A"	0.9794
714.1	14	15.5	A'	0.9794
698	14.33	1.05	A"	0.9794
664.8	15.04	8.53	A"	0.9794
654.8	15.27	2.21	A'	0.9794
648.9	15.41	2.38	A'	0.9794
630.4	15.86	0.96	A'	0.9794
618.8	16.16	1.88	A"	0.9794
608.5	16.43	2.4	A'	0.9794
589	16.98	15.3	A'	0.9794
550.3	18.17	21	A'	0.9794
542.8	18.42	0.271	A"	0.9794
532	18.8	4.63	A'	0.9794
515.6	19.39	18.3	A'	0.9794
512.7	19.5	0.275	A"	0.9794
509.6	19.62	0.104	A"	0.9794
504.5	19.82	0.042	A"	0.9794
495.6	20.18	61.5	A'	0.9794
486.6	20.55	2.95	A"	0.9794
459	21.79	6.86	A'	0.9794
453.7	22.04	0.902	A'	0.9794
436.5	22.91	13.4	A"	0.9794
425.1	23.52	0.0274	A"	0.9794
416.6	24.01	13.2	A"	0.9794
412.5	24.24	34.7	A'	0.9794
401	24.94	0.402	A"	0.9794
389.5	25.68	28	A'	0.9794
387.3	25.82	0.0021	A"	0.9794
352.6	28.36	0.339	A'	0.9794
335	29.85	0.072	A"	0.9794
313.5	31.9	0.0515	A"	0.9794
275.6	36.28	4.28	A'	0.9794
268.9	37.18	1.67	A'	0.9794
267.9	37.33	0.0506	A"	0.9794
255.5	39.14	0.146	A"	0.9794
220.6	45.34	1.47	A"	0.9794
191	52.34	1.34	A"	0.9794
175.3	57.06	1.82	A'	0.9794
160.9	62.16	1.66	A"	0.9794
137.3	72.81	0.116	A"	0.9794
126.4	79.09	0.891	A'	0.9794
107	93.48	0.148	A"	0.9794
91.93	108.8	0.657	A"	0.9794
62.01	161.3	1.89	A"	0.9794
52.6	190.1	0.136	A"	0.9794
50.91	196.4	0.129	A'	0.9794
25.31	395.2	0.485	A"	0.9794
20.4	490.1	0.0249	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