NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3123	3.202	7.32	A'	0.9597
3114	3.211	3.71	A'	0.9597
3107	3.219	0.583	A'	0.9597
3106	3.22	12.9	A'	0.9597
3100	3.225	2.05	A'	0.9597
3097	3.229	4.09	A'	0.9597
3096	3.229	0.78	A'	0.9597
3094	3.232	0.302	A'	0.9597
3093	3.233	0.668	A'	0.9597
3090	3.237	0.227	A'	0.9597
3084	3.243	1.88	A'	0.9597
3083	3.244	0.215	A'	0.9597
3081	3.245	0.98	A'	0.9597
3081	3.246	3.53	A'	0.9597
3080	3.247	1.7	A'	0.9597
3080	3.247	0.469	A'	0.9597
3078	3.249	0.0038	A'	0.9597
3074	3.253	0.352	A'	0.9597
3073	3.254	0.883	A'	0.9597
3071	3.257	0.502	A'	0.9597
1589	6.294	16.4	A'	0.9691
1581	6.326	248	A'	0.9691
1576	6.345	54.4	A'	0.9691
1568	6.378	506	A'	0.9691
1553	6.439	136	A'	0.9691
1549	6.454	158	A'	0.9691
1541	6.49	188	A'	0.9691
1538	6.504	424	A'	0.9691
1527	6.551	16.3	A'	0.9691
1524	6.56	623	A'	0.9691
1513	6.61	184	A'	0.9691
1499	6.673	238	A'	0.9691
1493	6.699	27	A'	0.9691
1483	6.742	157	A'	0.9691
1477	6.771	176	A'	0.9691
1459	6.854	86.8	A'	0.9691
1444	6.925	0.0032	A'	0.9691
1440	6.945	81.7	A'	0.9691
1431	6.987	24.2	A'	0.9691
1426	7.013	59.8	A'	0.9691
1423	7.026	117	A'	0.9691
1398	7.153	136	A'	0.9691
1385	7.22	45.3	A'	0.9691
1372	7.288	46.7	A'	0.9691
1366	7.318	54.7	A'	0.9691
1360	7.354	31.2	A'	0.9691
1341	7.456	1.71e+3	A'	0.9691
1336	7.482	1.06e+3	A'	0.9691
1326	7.539	9.8	A'	0.9691
1311	7.63	61.7	A'	0.9691
1302	7.679	6.35	A'	0.9691
1288	7.762	514	A'	0.9691
1281	7.807	40	A'	0.9691
1271	7.868	13.2	A'	0.9691
1261	7.93	72.5	A'	0.9691
1255	7.969	120	A'	0.9691
1244	8.039	469	A'	0.9691
1235	8.095	75.2	A'	0.9691
1232	8.117	309	A'	0.9691
1221	8.19	556	A'	0.9691
1215	8.232	341	A'	0.9691
1202	8.319	516	A'	0.9691
1194	8.374	3.77	A'	0.9691
1186	8.429	89.5	A'	0.9691
1182	8.462	11.8	A'	0.9691
1168	8.56	108	A'	0.9691
1168	8.564	146	A'	0.9691
1157	8.646	16.3	A'	0.9691
1137	8.792	23.7	A'	0.9691
1126	8.884	82.1	A'	0.9691
1092	9.156	159	A'	0.9691
1082	9.24	32.5	A'	0.9691
1053	9.493	49.7	A'	0.9794
1039	9.625	28.3	A'	0.9794
1012	9.883	13.8	A'	0.9794
1006	9.936	0.0158	A"	0.9794
1002	9.983	0.115	A"	0.9794
984.7	10.16	0.0036	A"	0.9794
976.2	10.24	0.002	A"	0.9794
972.8	10.28	1.17	A'	0.9794
971.5	10.29	4.58	A"	0.9794
968.4	10.33	0.669	A"	0.9794
952.6	10.5	2.6	A"	0.9794
926.7	10.79	26.5	A"	0.9794
919	10.88	55.2	A"	0.9794
917.5	10.9	4.06	A"	0.9794
904.3	11.06	0.241	A'	0.9794
903.8	11.06	6.38	A"	0.9794
888.3	11.26	9.12	A'	0.9794
880.7	11.35	2.91	A"	0.9794
873.8	11.44	1.01	A"	0.9794
866	11.55	0.223	A"	0.9794
862.3	11.6	0.131	A"	0.9794
860.8	11.62	0.914	A'	0.9794
846.3	11.82	0.585	A'	0.9794
827.5	12.08	9.92	A"	0.9794
826.6	12.1	18.2	A'	0.9794
823.6	12.14	33.1	A"	0.9794
817.1	12.24	1.23	A"	0.9794
810.7	12.34	4.8	A'	0.9794
789.6	12.66	1.08	A'	0.9794
771.8	12.96	7.32	A"	0.9794
760.2	13.15	6.36	A"	0.9794
757.5	13.2	6.62	A'	0.9794
755.1	13.24	39.4	A"	0.9794
753.2	13.28	28.5	A"	0.9794
734.7	13.61	0.319	A"	0.9794
726.1	13.77	2.42	A"	0.9794
725.2	13.79	5.42	A'	0.9794
711.9	14.05	3.24	A"	0.9794
682.9	14.64	35.4	A'	0.9794
677.1	14.77	15.9	A'	0.9794
655.8	15.25	1.05	A"	0.9794
649.2	15.4	0.226	A'	0.9794
624.1	16.02	0.188	A"	0.9794
613.6	16.3	5.75	A'	0.9794
601.1	16.64	69.7	A'	0.9794
591.3	16.91	3.29	A'	0.9794
547.4	18.27	0.155	A'	0.9794
542.9	18.42	1.4	A"	0.9794
529.4	18.89	9.55	A'	0.9794
524.7	19.06	0.0016	A"	0.9794
509.6	19.62	0.0019	A"	0.9794
508.6	19.66	44.3	A'	0.9794
504.8	19.81	1.66	A"	0.9794
500.4	19.99	0.929	A'	0.9794
479.5	20.86	2.44	A'	0.9794
463.2	21.59	4.82	A"	0.9794
449.7	22.24	0.113	A'	0.9794
447.2	22.36	10.2	A"	0.9794
431	23.2	7.98	A"	0.9794
413.9	24.16	24.2	A'	0.9794
412.9	24.22	0.0004	A"	0.9794
401.9	24.88	4.18	A"	0.9794
385.9	25.91	12.8	A'	0.9794
384.2	26.03	0.864	A"	0.9794
351.6	28.44	0.015	A"	0.9794
332.2	30.1	15.8	A'	0.9794
309.9	32.27	1.93	A'	0.9794
302.3	33.08	4.22	A"	0.9794
278.7	35.88	0.164	A"	0.9794
244.8	40.84	0.988	A"	0.9794
232	43.1	0.0169	A'	0.9794
223.5	44.74	0.0001	A"	0.9794
196.1	50.99	1.22	A"	0.9794
191.3	52.29	0.585	A'	0.9794
160.8	62.2	0.816	A"	0.9794
134.2	74.53	0.614	A"	0.9794
116.7	85.71	3.83	A'	0.9794
102.5	97.58	1.52	A"	0.9794
87.59	114.2	0.0194	A"	0.9794
66.27	150.9	0.0495	A"	0.9794
59.44	168.2	0.247	A'	0.9794
45.91	217.8	0.115	A"	0.9794
22.51	444.2	0.0292	A"	0.9794
18.1	552.4	0.727	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