NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3110	3.215	9.52	A'	0.9595
3089	3.238	16.4	A'	0.9595
3083	3.243	80.4	A'	0.9595
3078	3.249	61.6	A'	0.9595
3070	3.258	93.5	A'	0.9595
3070	3.258	0.59	A'	0.9595
3069	3.258	33	A'	0.9595
3069	3.259	35.9	A'	0.9595
3061	3.267	7.24	A'	0.9595
3054	3.275	5.8	A'	0.9595
3051	3.278	3.2	A'	0.9595
3051	3.278	16.1	A'	0.9595
3049	3.28	17.4	A'	0.9595
3049	3.28	1.56	A'	0.9595
3048	3.281	17.3	A'	0.9595
3047	3.282	13.9	A'	0.9595
3046	3.283	4.9	A'	0.9595
3045	3.284	5.19	A'	0.9595
3044	3.285	3.76	A'	0.9595
3044	3.286	0.615	A'	0.9595
1613	6.201	5.21	A'	0.9523
1609	6.214	3.24	A'	0.9523
1601	6.246	0.907	A'	0.9523
1593	6.277	2.45	A'	0.9523
1590	6.29	0.657	A'	0.9523
1580	6.33	0.237	A'	0.9523
1572	6.36	1.36	A'	0.9523
1545	6.471	0.676	A'	0.9523
1536	6.512	0.532	A'	0.9523
1522	6.569	1.57	A'	0.9523
1508	6.632	1.09	A'	0.9523
1498	6.674	4.51	A'	0.9523
1495	6.688	7.87	A'	0.9523
1475	6.779	26.5	A'	0.9523
1460	6.849	13.7	A'	0.9523
1450	6.897	1.8	A'	0.9523
1435	6.966	16.2	A'	0.9523
1424	7.021	0.41	A'	0.9523
1418	7.05	0.294	A'	0.9523
1412	7.08	1.47	A'	0.9523
1401	7.135	1.27	A'	0.9523
1385	7.222	1.48	A'	0.9523
1383	7.231	0.0451	A'	0.9523
1366	7.321	2.27	A'	0.9523
1360	7.353	0.653	A'	0.9523
1353	7.393	0.344	A'	0.9523
1335	7.492	5.27	A'	0.9523
1327	7.537	2.42	A'	0.9523
1319	7.581	7.67	A'	0.9523
1301	7.685	0.448	A'	0.9523
1298	7.704	1.61	A'	0.9523
1289	7.76	4.94	A'	0.9523
1284	7.79	1.79	A'	0.9523
1277	7.829	6.06	A'	0.9523
1275	7.841	8.37	A'	0.9523
1258	7.948	0.938	A'	0.9523
1254	7.977	0.0386	A'	0.9523
1225	8.161	8.41	A'	0.9523
1218	8.211	0.63	A'	0.9523
1211	8.261	1.1	A'	0.9523
1203	8.312	0.585	A'	0.9523
1191	8.398	0.857	A'	0.9523
1190	8.405	1.26	A'	0.9523
1182	8.458	3.71	A'	0.9523
1180	8.471	1.67	A'	0.9523
1171	8.54	0.319	A'	0.9523
1166	8.574	0.0406	A'	0.9523
1152	8.681	1.1	A'	0.9523
1136	8.801	2.81	A'	0.9523
1124	8.898	0.792	A'	0.9523
1111	8.999	2.05	A'	0.9523
1095	9.131	1.34	A'	0.9523
1036	9.657	4.02	A'	0.9563
993.3	10.07	1.83	A'	0.9563
987.2	10.13	0.0278	A'	0.9563
987.2	10.13	0.0001	A"	0.9563
985.5	10.15	0.0095	A"	0.9563
976.6	10.24	0.0027	A"	0.9563
971	10.3	0.0545	A"	0.9563
958.3	10.44	5.49	A"	0.9563
952	10.5	4.19	A'	0.9563
942.1	10.61	4.76	A"	0.9563
916.4	10.91	10.3	A"	0.9563
916.2	10.91	0.561	A'	0.9563
912.6	10.96	109	A"	0.9563
899.7	11.12	11.9	A"	0.9563
892.4	11.21	4.81	A"	0.9563
878.4	11.38	0.0649	A"	0.9563
874.7	11.43	4.43	A'	0.9563
867.7	11.52	18.1	A"	0.9563
865.5	11.55	0.591	A"	0.9563
859.9	11.63	1.51	A"	0.9563
855.1	11.69	0.554	A'	0.9563
845.2	11.83	5.67	A'	0.9563
834.1	11.99	0.266	A"	0.9563
828.7	12.07	7.2	A"	0.9563
820	12.19	1.25	A'	0.9563
811.3	12.33	23.7	A"	0.9563
787.6	12.7	15.3	A"	0.9563
778	12.85	2.38	A"	0.9563
770.3	12.98	2.8	A'	0.9563
759.8	13.16	0.549	A'	0.9563
759.6	13.17	0.356	A"	0.9563
757.9	13.19	0.0109	A"	0.9563
743	13.46	31.5	A"	0.9563
741.1	13.49	0.13	A"	0.9563
740.6	13.5	2.68	A'	0.9563
736.9	13.57	35.7	A"	0.9563
729.4	13.71	1.62	A'	0.9563
710.1	14.08	1.37	A'	0.9563
709.8	14.09	4.25	A"	0.9563
697.7	14.33	1.22	A'	0.9563
688.1	14.53	3.5	A"	0.9563
654.4	15.28	1.1	A'	0.9563
640.7	15.61	0.355	A'	0.9563
625	16	2.26	A"	0.9563
622.6	16.06	5.48	A'	0.9563
587.4	17.02	1.53	A'	0.9563
584.2	17.12	4.11	A'	0.9563
559.3	17.88	1.63	A"	0.9563
547.3	18.27	0.125	A'	0.9563
541.6	18.46	0.816	A"	0.9563
531.1	18.83	0.0728	A"	0.9563
515.7	19.39	0	A"	0.9563
514.5	19.44	0.01	A'	0.9563
501	19.96	6.59	A'	0.9563
498.3	20.07	0.397	A'	0.9563
468.2	21.36	0.852	A"	0.9563
463.6	21.57	7.92	A"	0.9563
462.4	21.63	1.74	A'	0.9563
455.4	21.96	11.6	A"	0.9563
424.7	23.55	5.53	A"	0.9563
423.9	23.59	1.68	A'	0.9563
417	23.98	0.0104	A"	0.9563
385.7	25.93	0.0765	A'	0.9563
384	26.04	0.338	A"	0.9563
352.6	28.36	0.0928	A"	0.9563
326.3	30.65	3.38	A'	0.9563
322.8	30.98	0.946	A"	0.9563
300.3	33.29	0.0602	A'	0.9563
297.9	33.57	0.0118	A"	0.9563
255.5	39.14	2	A"	0.9563
230.8	43.32	0.0233	A'	0.9563
221.4	45.17	0.0614	A"	0.9563
210	47.63	0	A"	0.9563
191.2	52.31	0.558	A'	0.9563
167.9	59.57	0.0482	A"	0.9563
140.9	70.98	0.707	A"	0.9563
122.8	81.44	0.401	A'	0.9563
113.6	87.99	0.0574	A"	0.9563
97.17	102.9	0.0147	A"	0.9563
73.32	136.4	0.437	A"	0.9563
50.95	196.3	0.0473	A'	0.9563
48.31	207	0.0569	A"	0.9563
27.23	367.3	0.108	A"	0.9563
23.24	430.4	0.0588	A"	0.9563

Vibrations

Note(s):

# becke3lyp/4-31G opt=tight freq int=grid=ultrafine
# iop(5/13=1,5/22 1012,5/37=1) scf=novaracc

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