NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3118	3.207	4.591	A₁	0.9597
3118	3.207	12.93	B₂	0.9597
3105	3.221	0.0013	B₂	0.9597
3105	3.221	2.481	A₁	0.9597
3096	3.23	0.1476	A₁	0.9597
3096	3.23	3.842	B₂	0.9597
3090	3.237	9.314	A₁	0.9597
3089	3.237	12.4	A₁	0.9597
3081	3.246	0.5405	A₁	0.9597
3081	3.246	0.3382	B₂	0.9597
3079	3.248	2.376	B₂	0.9597
3079	3.248	1.301	A₁	0.9597
3076	3.251	0.1009	B₂	0.9597
3075	3.252	0.0013	B₂	0.9597
3074	3.253	2.301	A₁	0.9597
3073	3.254	0.169	B₂	0.9597
3071	3.256	2.878	A₁	0.9597
3071	3.257	0.5849	B₂	0.9597
3071	3.257	0.3893	A₁	0.9597
3070	3.257	0.2742	B₂	0.9597
1616	6.187	26.23	A₁	0.9691
1609	6.215	579.4	A₁	0.9691
1602	6.243	6.063	A₁	0.9691
1597	6.26	184.9	B₂	0.9691
1596	6.266	62.56	B₂	0.9691
1593	6.278	208.5	B₂	0.9691
1588	6.298	2.185	A₁	0.9691
1583	6.319	37.02	B₂	0.9691
1579	6.334	88.3	B₂	0.9691
1573	6.358	505.8	A₁	0.9691
1566	6.384	23.07	A₁	0.9691
1566	6.386	96.06	B₂	0.9691
1553	6.441	60.07	B₂	0.9691
1551	6.446	0.3092	A₁	0.9691
1543	6.483	4.266	B₂	0.9691
1541	6.488	43.85	A₁	0.9691
1523	6.565	25.41	A₁	0.9691
1522	6.572	27.43	B₂	0.9691
1504	6.648	194.4	A₁	0.9691
1498	6.674	17.66	B₂	0.9691
1493	6.696	79.87	A₁	0.9691
1489	6.715	0.0005	B₂	0.9691
1481	6.752	0.5819	A₁	0.9691
1477	6.773	4.526	B₂	0.9691
1465	6.827	15.09	A₁	0.9691
1463	6.833	17.32	B₂	0.9691
1454	6.877	1.518	A₁	0.9691
1448	6.908	15.4	A₁	0.9691
1446	6.913	0.0718	B₂	0.9691
1440	6.943	10.12	B₂	0.9691
1428	7	9.301	B₂	0.9691
1427	7.008	25.75	A₁	0.9691
1421	7.035	5.29	B₂	0.9691
1419	7.045	2.936	B₂	0.9691
1417	7.056	11.67	A₁	0.9691
1404	7.12	4.486	A₁	0.9691
1401	7.136	3.565	A₁	0.9691
1398	7.155	12.01	B₂	0.9691
1395	7.17	38.06	A₁	0.9691
1394	7.172	3.452	B₂	0.9691
1387	7.21	7.697	B₂	0.9691
1384	7.227	26.53	A₁	0.9691
1381	7.243	4.211	A₁	0.9691
1378	7.258	39.55	B₂	0.9691
1368	7.309	58.64	A₁	0.9691
1367	7.313	217.6	B₂	0.9691
1364	7.332	32.96	B₂	0.9691
1363	7.338	0.0973	A₁	0.9691
1351	7.403	4.377	B₂	0.9691
1348	7.42	10.99	A₁	0.9691
1339	7.469	7.664	A₁	0.9691
1337	7.478	6.882	B₂	0.9691
1327	7.537	119.2	A₁	0.9691
1322	7.566	114.9	B₂	0.9691
1318	7.589	647.1	A₁	0.9691
1306	7.659	37.79	B₂	0.9691
1302	7.682	219.4	A₁	0.9691
1293	7.732	1.829	A₁	0.9691
1287	7.768	27.28	B₂	0.9691
1282	7.799	78.3	A₁	0.9691
1273	7.855	1.92	A₁	0.9691
1267	7.893	179.1	A₁	0.9691
1262	7.926	318.7	B₂	0.9691
1244	8.037	21.1	B₂	0.9691
1234	8.104	18.3	A₁	0.9691
1216	8.222	117.8	B₂	0.9691
1216	8.224	56.63	A₁	0.9691
1208	8.281	0.038	B₂	0.9691
1202	8.317	44.53	A₁	0.9691
1196	8.359	45.86	B₂	0.9691
1191	8.394	0.1666	A₁	0.9691
1188	8.42	57.27	B₂	0.9691
1180	8.471	1.456	A₁	0.9691
1179	8.483	70.21	B₂	0.9691
1172	8.53	157.3	A₁	0.9691
1164	8.59	46.72	B₂	0.9691
1162	8.607	34.58	A₁	0.9691
1136	8.804	13.7	A₁	0.9691
1128	8.866	0.8661	B₂	0.9691
1124	8.898	0.067	A₁	0.9691
1119	8.94	3.648	B₂	0.9691
1106	9.041	0.5736	A₁	0.9691
1088	9.189	0.2676	A₁	0.9691
1085	9.213	2.218	B₂	0.9691
1075	9.301	1.979	B₂	0.9794
1066	9.381	3.903	A₁	0.9794
1040	9.616	21.66	B₂	0.9794
997.8	10.02	8.685	A₁	0.9794
994.1	10.06	0.9341	B₂	0.9794
992.5	10.08	0	A₂	0.9794
992.4	10.08	0.371	B₁	0.9794
982	10.18	27.8	A₁	0.9794
980	10.2	0	A₂	0.9794
979.4	10.21	0	A₂	0.9794
969.5	10.31	8.003	B₁	0.9794
968.2	10.33	0	A₂	0.9794
964.8	10.36	1.511	B₂	0.9794
961.6	10.4	0.1305	A₁	0.9794
948.1	10.55	11.26	B₁	0.9794
947.5	10.55	0	A₂	0.9794
936.4	10.68	1.176	B₂	0.9794
925.1	10.81	69.67	B₁	0.9794
921.8	10.85	0	A₂	0.9794
911.4	10.97	45.68	B₁	0.9794
903.1	11.07	0.3915	A₁	0.9794
899.5	11.12	0	A₂	0.9794
887.6	11.27	2.7	B₂	0.9794
887.1	11.27	3.021	B₁	0.9794
874.7	11.43	0	A₂	0.9794
861.8	11.6	3.888	B₂	0.9794
828.3	12.07	3.503	B₁	0.9794
826	12.11	0.9925	B₂	0.9794
822.8	12.15	1.012	A₁	0.9794
820.1	12.19	0	A₂	0.9794
811.8	12.32	0.6051	A₁	0.9794
809.3	12.36	11.5	B₁	0.9794
803.1	12.45	31.23	B₁	0.9794
800.7	12.49	0	A₂	0.9794
796	12.56	49.73	B₁	0.9794
793.2	12.61	12.06	B₂	0.9794
779.7	12.82	1.187	A₁	0.9794
773.2	12.93	4.072	B₂	0.9794
758.4	13.19	1.777	A₁	0.9794
755.2	13.24	4.346	B₂	0.9794
748.5	13.36	0	A₂	0.9794
743.7	13.45	0	A₂	0.9794
728.2	13.73	0	A₂	0.9794
727	13.76	2.174	B₁	0.9794
723.8	13.82	17.07	B₁	0.9794
722.4	13.84	0	A₂	0.9794
719.7	13.9	0.448	B₂	0.9794
711.8	14.05	0	B₁	0.9794
697.6	14.33	0	A₂	0.9794
691.2	14.47	2.885	B₁	0.9794
689.9	14.5	0.0122	B₂	0.9794
686.9	14.56	2.132	A₁	0.9794
658.8	15.18	0	A₂	0.9794
652.8	15.32	0.4913	A₁	0.9794
646.5	15.47	3.227	B₁	0.9794
640.7	15.61	0.0173	B₂	0.9794
638.8	15.65	1.524	A₁	0.9794
633.6	15.78	0	A₂	0.9794
620.6	16.11	0.0132	B₂	0.9794
620.4	16.12	0.587	A₁	0.9794
619	16.15	0.3408	B₁	0.9794
614.3	16.28	0.0218	B₂	0.9794
600.3	16.66	0	A₂	0.9794
597.3	16.74	0.108	B₁	0.9794
596.9	16.75	0.7345	A₁	0.9794
595.8	16.79	0	A₂	0.9794
593.3	16.86	2.363	B₁	0.9794
581.5	17.2	0.2899	B₁	0.9794
579.3	17.26	6.51	B₂	0.9794
579	17.27	0	A₂	0.9794
571.3	17.5	0.3212	A₁	0.9794
563.9	17.74	0.6602	B₂	0.9794
562.7	17.77	9.669	B₁	0.9794
561.7	17.8	0	A₂	0.9794
557.4	17.94	5.994	B₁	0.9794
554.9	18.02	0.5419	A₁	0.9794
546	18.32	0	A₂	0.9794
541.2	18.48	12.01	B₂	0.9794
534.3	18.72	0.0119	A₁	0.9794
529.9	18.87	0	A₂	0.9794
524	19.08	0.8507	B₁	0.9794
513.7	19.47	0	A₂	0.9794
509.8	19.62	12.92	B₂	0.9794
490.8	20.37	0.2476	B₂	0.9794
488.1	20.49	3.215	A₁	0.9794
482.8	20.71	1.016	B₁	0.9794
480.5	20.81	0.3834	B₂	0.9794
472.4	21.17	1.315	A₁	0.9794
457.2	21.87	0.303	B₂	0.9794
442.7	22.59	0	A₂	0.9794
433.2	23.08	0.8484	A₁	0.9794
430.9	23.21	0	A₂	0.9794
417.1	23.97	0	A₂	0.9794
408	24.51	0.2918	B₁	0.9794
390.7	25.59	0	A₂	0.9794
389.5	25.67	0.6443	B₁	0.9794
388.7	25.73	1.279	B₂	0.9794
381.4	26.22	0	A₂	0.9794
370.9	26.96	0	A₂	0.9794
359.5	27.81	5.503	B₂	0.9794
359.5	27.82	0.2851	B₁	0.9794
354.6	28.2	0.0271	A₁	0.9794
340.1	29.41	0.678	B₁	0.9794
324.4	30.83	0.0191	A₁	0.9794
310.9	32.16	0.0287	B₁	0.9794
310.5	32.2	0	A₂	0.9794
304.5	32.84	0.0402	A₁	0.9794
299.9	33.35	3.156	B₂	0.9794
277.9	35.98	0	A₂	0.9794
277.7	36.01	0.3315	B₁	0.9794
254.7	39.26	3.962	B₂	0.9794
249.8	40.03	5.719	B₁	0.9794
241.1	41.47	0.7752	B₂	0.9794
239.1	41.82	0	A₂	0.9794
224.9	44.47	0.1328	A₁	0.9794
220.1	45.44	0	A₂	0.9794
215.4	46.42	1.663	B₁	0.9794
204	49.03	4.144	A₁	0.9794
193.9	51.57	0.099	B₁	0.9794
160.4	62.35	0.9015	B₁	0.9794
152.4	65.61	0	A₂	0.9794
131.7	75.94	0	A₂	0.9794
129	77.55	0.0069	B₁	0.9794
112.2	89.13	0	A₂	0.9794
97.06	103	0.0009	B₁	0.9794
65.81	151.9	0.7346	B₁	0.9794
60.91	164.2	0	A₂	0.9794
52.05	192.1	5.277	B₁	0.9794
33.69	296.8	0	A₂	0.9794
26.5	377.3	1.009	B₁	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