NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3116	3.209	1.49	A'	0.9595
3116	3.209	16.5	A"	0.9595
3105	3.221	52.3	A'	0.9595
3096	3.23	11.8	A'	0.9595
3096	3.23	0.0022	A"	0.9595
3089	3.237	8.77	A"	0.9595
3085	3.242	44.3	A'	0.9595
3083	3.243	91.6	A"	0.9595
3083	3.243	13.2	A'	0.9595
3076	3.251	24.4	A'	0.9595
3073	3.254	41.5	A"	0.9595
3068	3.259	14	A"	0.9595
3068	3.26	47.7	A'	0.9595
3067	3.261	0.433	A"	0.9595
3059	3.269	6.03	A'	0.9595
3058	3.27	0.394	A"	0.9595
3053	3.276	0.0163	A'	0.9595
3053	3.276	0.12	A"	0.9595
3048	3.28	8.38	A'	0.9595
3048	3.28	1.22	A"	0.9595
1605	6.232	0.0091	A"	0.9523
1599	6.254	2	A'	0.9523
1586	6.306	0.0244	A"	0.9523
1582	6.322	1.86	A'	0.9523
1576	6.345	0.752	A"	0.9523
1567	6.381	6.63	A'	0.9523
1545	6.473	0.0039	A"	0.9523
1542	6.486	0.0089	A'	0.9523
1538	6.503	0.0478	A"	0.9523
1535	6.515	9.27	A'	0.9523
1506	6.641	0.199	A'	0.9523
1486	6.729	25.5	A"	0.9523
1475	6.782	20.4	A"	0.9523
1472	6.792	2.19	A'	0.9523
1453	6.881	3.26	A"	0.9523
1444	6.923	0.192	A'	0.9523
1439	6.948	9.71	A"	0.9523
1429	7	0.0427	A"	0.9523
1427	7.01	12.3	A'	0.9523
1413	7.075	19.6	A'	0.9523
1383	7.232	0.0578	A'	0.9523
1373	7.286	0.0534	A'	0.9523
1370	7.298	0.646	A"	0.9523
1352	7.398	0.641	A"	0.9523
1343	7.443	5.15	A"	0.9523
1333	7.504	0.0357	A"	0.9523
1326	7.54	1.85	A'	0.9523
1324	7.555	0.394	A'	0.9523
1318	7.59	0.174	A'	0.9523
1309	7.638	0.0251	A"	0.9523
1298	7.707	7.98	A'	0.9523
1284	7.79	2.43	A'	0.9523
1281	7.804	0.805	A"	0.9523
1271	7.867	1.72	A"	0.9523
1247	8.02	2.03	A'	0.9523
1238	8.078	0.263	A'	0.9523
1232	8.12	0.721	A"	0.9523
1226	8.154	2.97	A'	0.9523
1208	8.277	5.09	A"	0.9523
1199	8.343	0.0676	A'	0.9523
1186	8.433	5.67	A'	0.9523
1181	8.467	0.531	A"	0.9523
1174	8.517	3.31	A'	0.9523
1174	8.522	0.831	A"	0.9523
1166	8.578	0.504	A"	0.9523
1163	8.6	0.785	A'	0.9523
1140	8.771	3.12	A'	0.9523
1140	8.775	0.653	A"	0.9523
1123	8.907	0.144	A"	0.9523
1100	9.093	0.34	A'	0.9523
1070	9.348	1.51	A'	0.9523
1049	9.533	3.27	A"	0.9563
1045	9.572	3.09	A'	0.9563
1010	9.898	3.61	A"	0.9563
1010	9.905	0.904	A'	0.9563
1006	9.938	0.004	A"	0.9563
1002	9.985	1.21	A'	0.9563
999.1	10.01	0.511	A"	0.9563
989.6	10.11	0.0417	A"	0.9563
986.7	10.13	0.0425	A'	0.9563
986.7	10.14	0.0035	A"	0.9563
967.7	10.33	1.39	A'	0.9563
961.4	10.4	0.263	A"	0.9563
953.7	10.48	11.6	A'	0.9563
951.1	10.51	0.0863	A"	0.9563
937	10.67	0.281	A"	0.9563
926.3	10.8	15	A'	0.9563
920.9	10.86	0.13	A"	0.9563
914.7	10.93	3.98	A'	0.9563
902.2	11.08	0.0033	A"	0.9563
888.7	11.25	46.8	A'	0.9563
878.2	11.39	5	A"	0.9563
864.2	11.57	6.76	A'	0.9563
863	11.59	0.6	A"	0.9563
859.4	11.64	4.39	A'	0.9563
845.5	11.83	3.64	A'	0.9563
844.7	11.84	1.13	A"	0.9563
789.4	12.67	2.63	A'	0.9563
788.6	12.68	2.92	A"	0.9563
778.5	12.85	2.64	A"	0.9563
776.8	12.87	2.17	A"	0.9563
763	13.11	39.5	A'	0.9563
760.9	13.14	0.0544	A"	0.9563
755.9	13.23	13.6	A'	0.9563
754.5	13.25	0.162	A"	0.9563
747.8	13.37	102	A'	0.9563
744	13.44	4.38	A"	0.9563
740.8	13.5	9.49	A'	0.9563
729.5	13.71	9.38	A'	0.9563
729.2	13.71	8.83	A"	0.9563
692.1	14.45	2.76	A'	0.9563
687.3	14.55	0.206	A'	0.9563
662.5	15.09	0.817	A"	0.9563
652	15.34	3.53	A"	0.9563
640	15.63	1.2	A"	0.9563
638.4	15.66	4.27	A'	0.9563
628	15.92	3.27	A"	0.9563
624.7	16.01	3.73	A'	0.9563
592.7	16.87	2.68	A"	0.9563
567.5	17.62	2.06	A'	0.9563
565.5	17.68	0.453	A"	0.9563
561	17.83	11.3	A'	0.9563
549.4	18.2	0	A"	0.9563
544.5	18.36	0.0137	A"	0.9563
522.3	19.15	1.06	A'	0.9563
490.5	20.39	8.12	A'	0.9563
489.6	20.43	0.495	A"	0.9563
487.5	20.51	3.44	A"	0.9563
466.9	21.42	0.306	A"	0.9563
461.8	21.66	15.4	A'	0.9563
460.6	21.71	0.054	A"	0.9563
454.2	22.02	0.855	A'	0.9563
430.3	23.24	2.35	A'	0.9563
411.9	24.28	0.0022	A"	0.9563
402.4	24.85	0.714	A'	0.9563
365.6	27.35	1.44	A'	0.9563
349.3	28.63	0.0014	A"	0.9563
313.7	31.88	0.481	A'	0.9563
292.7	34.17	0.118	A"	0.9563
285.1	35.08	1.05	A'	0.9563
276.3	36.19	0.263	A'	0.9563
265.8	37.63	0.0158	A"	0.9563
237.9	42.04	0.0474	A"	0.9563
218	45.88	0.0536	A"	0.9563
210.8	47.43	0.9	A'	0.9563
196.5	50.89	0.898	A'	0.9563
167.5	59.7	0.0648	A"	0.9563
160.4	62.33	0.0363	A'	0.9563
115.1	86.87	0.394	A'	0.9563
101.9	98.12	0.0208	A"	0.9563
96.66	103.5	0.275	A'	0.9563
78.74	127	0.286	A"	0.9563
56.99	175.5	0.0239	A"	0.9563
48.87	204.6	0.268	A'	0.9563
45.82	218.3	0.446	A'	0.9563
20.24	494.1	0	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