NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3108	3.217	26.58	A₁	0.9844
3102	3.223	0.2647	A₁	0.9844
3102	3.224	218.1	B₂	0.9844
3099	3.227	15.87	B₂	0.9844
3096	3.23	13.3	A₁	0.9844
3088	3.238	4.129	B₂	0.9844
3088	3.239	23.89	A₁	0.9844
3088	3.239	1.377	B₂	0.9844
3087	3.24	26.14	A₁	0.9844
3080	3.247	0.3847	A₁	0.9844
3079	3.248	13.92	B₂	0.9844
3076	3.251	0.0196	A₁	0.9844
3076	3.251	5.654	B₂	0.9844
3073	3.254	12.6	A₁	0.9844
3073	3.254	14.37	B₂	0.9844
3071	3.256	0.9077	B₂	0.9844
3071	3.256	0.4865	A₁	0.9844
3068	3.26	0.437	B₂	0.9844
3065	3.263	10.89	A₁	0.9844
3065	3.263	1.115	B₂	0.9844
1601	6.247	0.007	A₁	0.978
1598	6.256	495.9	B₂	0.978
1579	6.334	12.98	A₁	0.978
1570	6.37	6.075	A₁	0.978
1567	6.384	0.3553	B₂	0.978
1559	6.415	411	B₂	0.978
1558	6.42	1.625	A₁	0.978
1552	6.444	1.155	A₁	0.978
1552	6.445	622.7	B₂	0.978
1542	6.485	2.224	A₁	0.978
1536	6.511	36.61	B₂	0.978
1527	6.549	18.49	A₁	0.978
1520	6.578	86.24	B₂	0.978
1505	6.644	14.56	B₂	0.978
1496	6.687	0.4509	A₁	0.978
1485	6.735	438.6	B₂	0.978
1465	6.828	4.31	A₁	0.978
1460	6.851	51.17	B₂	0.978
1450	6.896	13.63	A₁	0.978
1449	6.904	59.97	B₂	0.978
1434	6.974	0.5875	B₂	0.978
1433	6.978	1.47	A₁	0.978
1427	7.005	1.221	A₁	0.978
1421	7.039	6.794	A₁	0.978
1418	7.051	234.2	B₂	0.978
1411	7.089	61.5	B₂	0.978
1410	7.093	7.171	A₁	0.978
1404	7.122	71.68	B₂	0.978
1403	7.127	1.087	B₂	0.978
1396	7.163	0.2691	A₁	0.978
1381	7.239	31.62	B₂	0.978
1375	7.273	11.4	A₁	0.978
1372	7.287	145.6	B₂	0.978
1359	7.359	99.44	B₂	0.978
1358	7.361	20.37	A₁	0.978
1352	7.399	3.133	A₁	0.978
1341	7.46	37.24	A₁	0.978
1331	7.51	43.39	B₂	0.978
1328	7.531	23.48	A₁	0.978
1325	7.547	163	B₂	0.978
1321	7.569	2.506	A₁	0.978
1309	7.64	9.607	B₂	0.978
1301	7.684	45.61	B₂	0.978
1299	7.698	2.537	A₁	0.978
1290	7.753	1.394	A₁	0.978
1279	7.818	203	B₂	0.978
1276	7.839	0.0006	A₁	0.978
1264	7.914	0.6832	A₁	0.978
1248	8.016	0.8579	A₁	0.978
1243	8.042	520.8	B₂	0.978
1230	8.128	6.869	A₁	0.978
1225	8.161	181.2	B₂	0.978
1201	8.326	65.89	B₂	0.978
1196	8.36	3.171	A₁	0.978
1181	8.467	0.0552	A₁	0.978
1179	8.483	0.0183	B₂	0.978
1175	8.513	25.33	B₂	0.978
1173	8.529	8.278	A₁	0.978
1167	8.572	10.82	B₂	0.978
1165	8.582	1.118	A₁	0.978
1140	8.772	159.6	B₂	0.978
1137	8.797	6.124	A₁	0.978
1126	8.879	21.46	A₁	0.978
1123	8.901	97.61	B₂	0.978
1101	9.081	4.438	B₂	0.978
1093	9.146	5.42	A₁	0.978
1092	9.158	0.2574	A₁	0.9908
1076	9.293	57.59	B₂	0.9908
1074	9.311	2.831	A₁	0.9908
1044	9.574	0.7344	A₁	0.9908
1028	9.725	22.89	B₂	0.9908
1025	9.752	7.521	B₂	0.9908
1019	9.811	0.0075	A₁	0.9908
1000	9.999	2.819	B₂	0.9908
987.9	10.12	6.672	A₁	0.9908
984.7	10.16	0.0727	B₁	0.9908
984.7	10.16	0	A₂	0.9908
972.3	10.28	0	A₂	0.9908
971.2	10.3	14.42	B₂	0.9908
957.8	10.44	0	A₂	0.9908
949.1	10.54	1.464	B₁	0.9908
942.2	10.61	0	A₂	0.9908
940	10.64	1.529	B₁	0.9908
940	10.64	0	A₂	0.9908
937.6	10.67	15.88	B₂	0.9908
917	10.91	80.89	B₁	0.9908
911.6	10.97	0	A₂	0.9908
906.6	11.03	0.0052	A₁	0.9908
884.7	11.3	0.0444	B₂	0.9908
880.1	11.36	5.102	B₁	0.9908
876.6	11.41	0	A₂	0.9908
869.5	11.5	0.0022	B₁	0.9908
865.3	11.56	1.794	A₁	0.9908
861.9	11.6	0	A₂	0.9908
827.9	12.08	3.248	A₁	0.9908
821.9	12.17	7.908	B₁	0.9908
820.7	12.18	0	A₂	0.9908
813.3	12.3	65.75	B₂	0.9908
809.7	12.35	57.37	B₁	0.9908
796.1	12.56	14.75	B₁	0.9908
790.2	12.66	3.607	B₂	0.9908
780.6	12.81	0	A₂	0.9908
776.6	12.88	66.66	B₁	0.9908
759.2	13.17	0	A₂	0.9908
753.5	13.27	0.8565	A₁	0.9908
748.8	13.36	0	A₂	0.9908
747.3	13.38	66.78	B₁	0.9908
745.4	13.42	0.0007	B₁	0.9908
744.5	13.43	0	A₂	0.9908
736.8	13.57	12.36	A₁	0.9908
733	13.64	0	A₂	0.9908
719.9	13.89	33.57	B₁	0.9908
719.7	13.9	20.37	B₂	0.9908
699.1	14.3	0	A₂	0.9908
694.2	14.4	0.0002	B₂	0.9908
679.5	14.72	0.7806	A₁	0.9908
674.5	14.83	1.057	B₂	0.9908
669.9	14.93	0.1357	B₁	0.9908
660.3	15.15	0.4919	A₁	0.9908
656	15.24	0	A₂	0.9908
650.7	15.37	1.742	B₂	0.9908
636.4	15.71	0.1164	B₁	0.9908
627.1	15.95	0	A₂	0.9908
625.1	16	10.19	B₂	0.9908
623.4	16.04	0.0002	A₁	0.9908
615.1	16.26	2.934	B₁	0.9908
596.4	16.77	0	A₂	0.9908
587	17.04	10.03	B₂	0.9908
581.3	17.2	0.9871	A₁	0.9908
578.7	17.28	0.0456	B₂	0.9908
577.6	17.31	0.0013	B₁	0.9908
574.6	17.4	0.1663	A₁	0.9908
565.6	17.68	11.3	B₂	0.9908
549.2	18.21	7.418	B₁	0.9908
546.5	18.3	0	A₂	0.9908
537.7	18.6	0.6086	A₁	0.9908
512.1	19.53	48.08	B₂	0.9908
508.8	19.65	0	A₂	0.9908
501.2	19.95	0.7394	B₁	0.9908
488.6	20.47	6.855	B₂	0.9908
487.4	20.52	0.0022	A₁	0.9908
478.2	20.91	0	A₂	0.9908
451.4	22.15	0	A₂	0.9908
442.5	22.6	0.406	A₁	0.9908
434.4	23.02	3.193	B₁	0.9908
433.2	23.08	4.614	B₁	0.9908
423.9	23.59	0	A₂	0.9908
419.1	23.86	1.995	A₁	0.9908
407.1	24.56	10.72	B₂	0.9908
389.4	25.68	0	A₂	0.9908
371.9	26.89	0.2082	A₁	0.9908
358.1	27.93	0.6595	B₁	0.9908
356.1	28.08	0	A₂	0.9908
335.4	29.82	1.129	B₁	0.9908
330.5	30.26	34.23	B₂	0.9908
317.8	31.47	0.0447	B₂	0.9908
313.3	31.92	0.4401	B₁	0.9908
308.5	32.42	0	A₂	0.9908
288.1	34.71	8.594	B₂	0.9908
268	37.32	0	A₂	0.9908
267.4	37.4	0.4498	B₁	0.9908
240.5	41.58	0.0175	A₁	0.9908
236.5	42.28	0	A₂	0.9908
214.2	46.68	0.1911	B₁	0.9908
179.5	55.71	0.0084	A₁	0.9908
173.8	57.52	4.427	B₁	0.9908
163.4	61.19	0	A₂	0.9908
142.3	70.28	1.711	B₂	0.9908
135.1	74	0.6805	B₁	0.9908
131.2	76.23	0	A₂	0.9908
119.4	83.77	0	A₂	0.9908
114.5	87.36	1.851	B₁	0.9908
89.39	111.9	0.6835	A₁	0.9908
75	133.3	0.9828	B₁	0.9908
70.8	141.3	1.592	B₁	0.9908
43.15	231.7	0	A₂	0.9908
42.27	236.6	0	A₂	0.9908
17.83	560.9	0.4476	B₁	0.9908

Vibrations

Note(s):

# bp86/4-31G freq scfcyc=255 scf=(novaracc,conver=8)
# int=(grid=ultr fine) iop(5/22=1012,5/37=1)

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