NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3112	3.213	63.61	A₁	0.9597
3111	3.214	61.84	B₂	0.9597
3110	3.216	3.274	A₁	0.9597
3093	3.233	2.172	B₂	0.9597
3091	3.235	0.621	A₁	0.9597
3089	3.237	0.3994	B₂	0.9597
3068	3.26	91.82	A₁	0.9597
3067	3.26	101.6	B₂	0.9597
3067	3.261	16.04	A₁	0.9597
3063	3.264	45.22	A₁	0.9597
3062	3.266	23.52	B₂	0.9597
3057	3.271	0.0419	A₁	0.9597
3057	3.271	38.53	B₂	0.9597
3051	3.277	2.83	B₂	0.9597
3051	3.278	6.598	A₁	0.9597
3050	3.279	15.65	B₂	0.9597
3048	3.28	14.17	A₁	0.9597
3048	3.281	13.37	B₂	0.9597
3047	3.282	6.141	A₁	0.9597
3046	3.283	1.686	B₂	0.9597
1631	6.13	7.576	A₁	0.9691
1625	6.153	18.99	B₂	0.9691
1613	6.202	6.931	A₁	0.9691
1612	6.204	0.0122	B₂	0.9691
1607	6.225	3.275	B₂	0.9691
1602	6.24	0.3687	A₁	0.9691
1602	6.243	6.405	B₂	0.9691
1595	6.271	21.59	A₁	0.9691
1589	6.293	0.1299	A₁	0.9691
1587	6.303	4.305	B₂	0.9691
1585	6.309	0.5858	B₂	0.9691
1581	6.327	0.3848	B₂	0.9691
1576	6.347	2.461	A₁	0.9691
1558	6.417	0.752	A₁	0.9691
1556	6.427	5.497	B₂	0.9691
1540	6.493	0.1943	A₁	0.9691
1529	6.539	0.386	B₂	0.9691
1512	6.612	4.482	A₁	0.9691
1504	6.648	0.0206	A₁	0.9691
1497	6.68	0.8174	B₂	0.9691
1494	6.695	0.1112	B₂	0.9691
1492	6.7	0.1233	A₁	0.9691
1479	6.759	0.8306	A₁	0.9691
1476	6.777	0.714	B₂	0.9691
1468	6.812	1.317	B₂	0.9691
1462	6.841	1.799	B₂	0.9691
1459	6.852	0.3167	A₁	0.9691
1452	6.888	2.34	A₁	0.9691
1449	6.903	0.1428	B₂	0.9691
1438	6.956	2.317	A₁	0.9691
1438	6.956	1.937	B₂	0.9691
1417	7.059	5.682	B₂	0.9691
1414	7.071	0.8098	A₁	0.9691
1412	7.084	5.862	A₁	0.9691
1407	7.107	0.2516	B₂	0.9691
1404	7.124	0.4312	B₂	0.9691
1402	7.134	0.3373	A₁	0.9691
1395	7.17	2.335	B₂	0.9691
1393	7.178	5.379	A₁	0.9691
1390	7.196	10.23	A₁	0.9691
1381	7.244	0.2871	B₂	0.9691
1380	7.246	1.054	A₁	0.9691
1376	7.268	0.0392	B₂	0.9691
1374	7.277	1.032	A₁	0.9691
1362	7.344	1.109	A₁	0.9691
1361	7.35	1.019	B₂	0.9691
1360	7.351	1.2	A₁	0.9691
1356	7.374	4.364	B₂	0.9691
1339	7.47	0.0732	B₂	0.9691
1332	7.508	0.1965	A₁	0.9691
1328	7.53	2.532	A₁	0.9691
1326	7.54	2.713	B₂	0.9691
1321	7.571	0.8913	A₁	0.9691
1319	7.584	2.926	A₁	0.9691
1311	7.626	3.663	B₂	0.9691
1294	7.731	3.075	A₁	0.9691
1293	7.735	7.266	B₂	0.9691
1287	7.772	0.4523	A₁	0.9691
1280	7.814	0.2336	B₂	0.9691
1273	7.854	0.0908	A₁	0.9691
1267	7.895	14.67	B₂	0.9691
1267	7.895	17.78	A₁	0.9691
1256	7.961	1.953	A₁	0.9691
1251	7.996	8.61	B₂	0.9691
1228	8.145	0.2772	A₁	0.9691
1222	8.186	18.59	B₂	0.9691
1215	8.232	1.068	A₁	0.9691
1203	8.311	0.8671	A₁	0.9691
1203	8.313	1.166	B₂	0.9691
1191	8.393	0.0068	B₂	0.9691
1187	8.427	0.1383	A₁	0.9691
1178	8.488	0.0539	B₂	0.9691
1169	8.554	5.182	A₁	0.9691
1163	8.6	2.442	B₂	0.9691
1156	8.651	2.067	A₁	0.9691
1155	8.662	2.81	B₂	0.9691
1151	8.689	0.2354	A₁	0.9691
1140	8.776	5.155	B₂	0.9691
1134	8.816	4.559	A₁	0.9691
1128	8.863	2.054	A₁	0.9691
1104	9.062	0.0722	A₁	0.9691
1098	9.107	0.1134	B₂	0.9691
1088	9.194	0.0477	B₂	0.9691
1084	9.223	4	A₁	0.9691
1072	9.331	0.2456	B₂	0.9794
1070	9.346	1.234	A₁	0.9794
1039	9.625	3.677	B₂	0.9794
1024	9.764	3.422	A₁	0.9794
995.4	10.05	0.9055	B₂	0.9794
987.6	10.13	0.0258	B₂	0.9794
966.2	10.35	0	A₁	0.9794
956.1	10.46	0	A₂	0.9794
954.9	10.47	0.0042	B₁	0.9794
949.3	10.53	0	A₂	0.9794
946.8	10.56	0.0047	B₁	0.9794
943.4	10.6	0.1377	A₁	0.9794
940.8	10.63	0	A₂	0.9794
937.3	10.67	6.698	B₂	0.9794
927.8	10.78	3.99	B₁	0.9794
925	10.81	0	A₂	0.9794
904.3	11.06	0.4707	B₂	0.9794
887.3	11.27	109.7	B₁	0.9794
880.5	11.36	0	A₂	0.9794
876.2	11.41	2.708	B₁	0.9794
868.1	11.52	0	A₂	0.9794
867.8	11.52	15.41	B₁	0.9794
863.2	11.59	0.0401	B₂	0.9794
853.7	11.71	0	A₂	0.9794
848.1	11.79	4.516	A₁	0.9794
843.2	11.86	4.838	B₂	0.9794
831	12.03	0.4836	A₁	0.9794
826.2	12.1	2.817	A₁	0.9794
816	12.25	2.413	B₁	0.9794
808	12.38	0	A₂	0.9794
803.3	12.45	1.462	A₁	0.9794
802.5	12.46	0	A₂	0.9794
798.7	12.52	2.968	B₁	0.9794
793.8	12.6	0	B₂	0.9794
787.1	12.7	0	A₂	0.9794
784.2	12.75	0.4269	B₁	0.9794
778.1	12.85	95.77	B₁	0.9794
762.5	13.11	0.0948	B₂	0.9794
756.5	13.22	0.2142	A₁	0.9794
747.2	13.38	0	A₂	0.9794
744.3	13.44	0	A₂	0.9794
744.1	13.44	0.0057	B₂	0.9794
740.3	13.51	0.039	B₁	0.9794
734.6	13.61	0	A₂	0.9794
730.8	13.68	1.348	B₁	0.9794
725.8	13.78	13.12	B₁	0.9794
722.5	13.84	0.0043	B₂	0.9794
717.5	13.94	0.0258	A₁	0.9794
712.1	14.04	0	A₂	0.9794
701.6	14.25	3.811	B₁	0.9794
682.5	14.65	0	A₂	0.9794
676.4	14.78	0.0897	B₂	0.9794
659	15.17	0.0722	B₁	0.9794
650.5	15.37	0.8225	A₁	0.9794
644.9	15.51	1.492	B₂	0.9794
644.6	15.51	0	A₂	0.9794
638.9	15.65	3.161	B₂	0.9794
635.2	15.74	1.71	A₁	0.9794
633	15.8	0	A₂	0.9794
623	16.05	0.4003	A₁	0.9794
614.8	16.26	0.452	B₁	0.9794
608.6	16.43	0.3317	A₁	0.9794
603.2	16.58	0	A₂	0.9794
601.1	16.64	0.0022	B₂	0.9794
600.2	16.66	0	A₂	0.9794
599.1	16.69	0.4009	B₁	0.9794
591.4	16.91	0.0521	B₂	0.9794
586.9	17.04	0	A₂	0.9794
586.7	17.04	0.3298	B₁	0.9794
583.5	17.14	3.664	B₁	0.9794
575.4	17.38	0	A₂	0.9794
564.7	17.71	3.471	B₁	0.9794
563.7	17.74	0	A₂	0.9794
560.3	17.85	0.2922	B₂	0.9794
560.2	17.85	3.122	A₁	0.9794
555.1	18.02	1.728	A₁	0.9794
550.7	18.16	1.321	B₁	0.9794
545.2	18.34	0.3303	B₂	0.9794
542.4	18.44	0	A₂	0.9794
526.8	18.98	0.2196	B₁	0.9794
524.1	19.08	0	B₂	0.9794
509.8	19.61	1.2	B₁	0.9794
509.6	19.62	0.008	A₁	0.9794
493.5	20.26	2.403	B₂	0.9794
489.9	20.41	1.31	B₂	0.9794
481.6	20.77	0.1449	A₁	0.9794
478.6	20.9	0	A₂	0.9794
474.7	21.07	0.9798	A₁	0.9794
470.8	21.24	0.0006	B₂	0.9794
452.6	22.09	0	A₂	0.9794
434.9	23	0.0529	B₁	0.9794
415.4	24.08	0.068	B₂	0.9794
403.1	24.81	0	A₂	0.9794
400.3	24.98	0.7115	B₁	0.9794
390.1	25.64	0	A₂	0.9794
388.1	25.76	0	A₂	0.9794
384.3	26.02	0	A₂	0.9794
381.9	26.18	0.0936	A₁	0.9794
380.8	26.26	0.0184	B₁	0.9794
364.2	27.45	0	A₂	0.9794
354.2	28.24	0.1396	B₂	0.9794
345.8	28.92	0.7839	A₁	0.9794
338.9	29.51	1.042	B₂	0.9794
330.2	30.29	0.0892	B₁	0.9794
321.5	31.1	0.0597	A₁	0.9794
318.5	31.4	0	A₂	0.9794
314.1	31.84	0.0105	B₁	0.9794
302.9	33.01	0.0297	A₁	0.9794
287.1	34.83	0.1117	B₁	0.9794
277.3	36.06	0	A₂	0.9794
268.6	37.23	3.377	A₁	0.9794
249.5	40.08	0.6682	B₁	0.9794
234.1	42.71	0.1086	B₂	0.9794
233.9	42.76	0.0032	A₁	0.9794
227.2	44.01	0	A₂	0.9794
223.4	44.76	1.987	B₁	0.9794
216.5	46.19	3.232	B₂	0.9794
205.3	48.71	1.756	B₁	0.9794
194.9	51.3	0	A₂	0.9794
143.6	69.64	0	A₂	0.9794
140.5	71.19	0.0222	B₁	0.9794
123.6	80.92	0	A₂	0.9794
122.5	81.62	0.0327	B₁	0.9794
111.1	90	0.04	B₁	0.9794
107.9	92.65	0	A₂	0.9794
64.11	156	0.1637	B₁	0.9794
56.3	177.6	1.595	B₁	0.9794
44.5	224.7	0	A₂	0.9794
26.19	381.8	0.0185	B₁	0.9794
19.32	517.7	0	A₂	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:

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
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
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, XXX, YYY, 2025 10.3847/1538-4365/ae1c38 — BibTeX - RIS