NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3090	3.236	2.981	A₁	0.9597
3090	3.236	19.99	B₂	0.9597
3089	3.237	8.485	A₁	0.9597
3089	3.237	4.921	B₂	0.9597
3089	3.237	1.457	A₁	0.9597
3089	3.237	1.776	B₂	0.9597
3077	3.25	0.0278	A₁	0.9597
3077	3.25	0.0731	B₂	0.9597
3076	3.251	0.0001	A₁	0.9597
3076	3.251	0.0121	B₂	0.9597
3076	3.251	0.3454	A₁	0.9597
3076	3.251	0.1378	B₂	0.9597
3073	3.254	2.523	A₁	0.9597
3071	3.256	1.105	A₁	0.9597
3071	3.257	2.788	B₂	0.9597
3071	3.257	0.5791	A₁	0.9597
3070	3.257	0.0128	B₂	0.9597
3070	3.258	0.3775	B₂	0.9597
3068	3.259	0.0579	A₁	0.9597
1607	6.221	11.99	A₁	0.9691
1606	6.226	2.702	B₂	0.9691
1604	6.234	12.9	A₁	0.9691
1595	6.269	149.6	B₂	0.9691
1593	6.278	399.8	A₁	0.9691
1585	6.309	690.3	B₂	0.9691
1580	6.329	181.2	A₁	0.9691
1573	6.357	5.38	A₁	0.9691
1573	6.359	145.8	B₂	0.9691
1568	6.378	59.19	A₁	0.9691
1566	6.385	21.28	B₂	0.9691
1548	6.459	160.4	B₂	0.9691
1539	6.497	0.2386	A₁	0.9691
1537	6.505	0.9157	B₂	0.9691
1521	6.574	18.26	A₁	0.9691
1512	6.612	34.97	A₁	0.9691
1509	6.628	0.9594	B₂	0.9691
1499	6.67	4.164	A₁	0.9691
1498	6.677	25.38	B₂	0.9691
1484	6.737	61.52	B₂	0.9691
1482	6.746	38.57	A₁	0.9691
1476	6.774	45.22	B₂	0.9691
1461	6.844	108.2	A₁	0.9691
1457	6.863	25.68	B₂	0.9691
1455	6.874	47.69	A₁	0.9691
1454	6.879	139.5	B₂	0.9691
1448	6.907	0.1372	B₂	0.9691
1446	6.916	53.32	A₁	0.9691
1429	6.998	3.854	A₁	0.9691
1427	7.007	41.64	B₂	0.9691
1424	7.024	5.601	B₂	0.9691
1422	7.031	10.36	A₁	0.9691
1416	7.061	0.1462	B₂	0.9691
1415	7.067	0.3209	A₁	0.9691
1414	7.072	1.949	A₁	0.9691
1401	7.138	8.275	B₂	0.9691
1398	7.154	14.58	B₂	0.9691
1396	7.164	3.218	A₁	0.9691
1390	7.196	4.412	A₁	0.9691
1390	7.196	2.536	B₂	0.9691
1386	7.215	1.308	A₁	0.9691
1384	7.226	6.525	B₂	0.9691
1371	7.292	1.253	B₂	0.9691
1369	7.304	28.9	A₁	0.9691
1364	7.329	2.456	B₂	0.9691
1361	7.348	24.29	A₁	0.9691
1358	7.365	46.39	A₁	0.9691
1353	7.392	449.7	B₂	0.9691
1342	7.454	3.119	B₂	0.9691
1334	7.497	21.5	A₁	0.9691
1325	7.547	3.548	A₁	0.9691
1323	7.56	3.24	B₂	0.9691
1314	7.609	7.003	A₁	0.9691
1310	7.633	2.796	B₂	0.9691
1281	7.808	0.0899	A₁	0.9691
1274	7.849	89.85	B₂	0.9691
1269	7.882	36.82	A₁	0.9691
1264	7.909	44.54	B₂	0.9691
1258	7.95	39.37	A₁	0.9691
1246	8.024	63.3	B₂	0.9691
1234	8.103	0.1738	B₂	0.9691
1233	8.112	12.42	A₁	0.9691
1222	8.182	9.948	B₂	0.9691
1214	8.234	6.103	A₁	0.9691
1201	8.328	153.3	B₂	0.9691
1200	8.334	21.25	A₁	0.9691
1193	8.382	17.47	A₁	0.9691
1184	8.447	94.72	B₂	0.9691
1183	8.455	35.96	A₁	0.9691
1180	8.471	11.62	B₂	0.9691
1167	8.57	30.99	B₂	0.9691
1165	8.586	2.458	A₁	0.9691
1163	8.595	171.6	B₂	0.9691
1150	8.697	6.962	B₂	0.9691
1148	8.711	12.95	A₁	0.9691
1135	8.814	0.1091	B₂	0.9691
1132	8.836	22.14	A₁	0.9691
1107	9.034	23.19	A₁	0.9691
1087	9.201	0.3323	A₁	0.9691
1085	9.214	0.0157	B₂	0.9794
1071	9.337	3.905	B₂	0.9794
1047	9.548	2.681	A₁	0.9794
1027	9.733	0.226	A₁	0.9794
1021	9.793	16.28	B₂	0.9794
1013	9.867	6.126	B₂	0.9794
988.8	10.11	0.2211	B₁	0.9794
988.6	10.12	0	A₂	0.9794
978.8	10.22	0.1344	B₁	0.9794
978.1	10.22	0	A₂	0.9794
974.6	10.26	0.0348	B₁	0.9794
974	10.27	0	A₂	0.9794
942	10.62	58.33	B₁	0.9794
929.8	10.75	0.6911	A₁	0.9794
921.5	10.85	102.3	B₁	0.9794
920.7	10.86	6.388	B₂	0.9794
918.7	10.88	0	A₂	0.9794
912.3	10.96	0.3401	A₁	0.9794
911.8	10.97	0	A₂	0.9794
909.9	10.99	3.067	B₁	0.9794
906.7	11.03	16.44	B₂	0.9794
891.5	11.22	0.126	A₁	0.9794
878.7	11.38	17.79	B₁	0.9794
873.8	11.44	0	A₂	0.9794
856.7	11.67	2.7	A₁	0.9794
853.8	11.71	0	A₂	0.9794
851.1	11.75	28.09	B₁	0.9794
845.6	11.83	2.266	A₁	0.9794
829.9	12.05	9.562	B₂	0.9794
822	12.17	2.118	B₂	0.9794
817.5	12.23	31.66	B₁	0.9794
811.3	12.33	0	A₂	0.9794
797.7	12.54	1.413	B₁	0.9794
797.4	12.54	0	A₂	0.9794
795.5	12.57	0.4683	A₁	0.9794
765.9	13.06	0.0778	B₂	0.9794
749.5	13.34	0.6942	B₁	0.9794
749.4	13.34	0	A₂	0.9794
747.1	13.39	2.412	B₂	0.9794
737.5	13.56	0.0091	B₁	0.9794
735.2	13.6	0	A₂	0.9794
731.1	13.68	0.4031	A₁	0.9794
719.6	13.9	0.0441	B₁	0.9794
718.6	13.92	14.05	B₂	0.9794
717.2	13.94	0	A₂	0.9794
700.2	14.28	0.481	B₁	0.9794
696.9	14.35	0	A₁	0.9794
689.1	14.51	3.104	B₁	0.9794
688.9	14.51	0.0856	A₁	0.9794
684.1	14.62	0	A₂	0.9794
677.1	14.77	0.8589	B₂	0.9794
662.9	15.08	0.5879	B₂	0.9794
662.3	15.1	0.0859	A₁	0.9794
660.8	15.13	0	A₂	0.9794
651.1	15.36	6.488	B₁	0.9794
646.4	15.47	3.811	A₁	0.9794
623	16.05	1.913	B₂	0.9794
621	16.1	6.845	B₁	0.9794
618.3	16.17	1.138	A₁	0.9794
607.8	16.45	0	A₂	0.9794
603.7	16.57	0	A₂	0.9794
602.2	16.61	0.7865	B₂	0.9794
599.6	16.68	3.322	B₁	0.9794
595.5	16.79	9.327	B₁	0.9794
577.9	17.3	0.2987	B₂	0.9794
577	17.33	0.3311	A₁	0.9794
577	17.33	0	A₂	0.9794
573.5	17.44	1.207	B₁	0.9794
570.6	17.52	1.006	B₁	0.9794
562.4	17.78	0	A₂	0.9794
556.5	17.97	0	A₂	0.9794
550.3	18.17	0.0307	B₁	0.9794
549	18.22	0.1995	B₂	0.9794
540	18.52	0	A₂	0.9794
538.6	18.57	1.253	A₁	0.9794
536.1	18.65	0.0043	B₂	0.9794
522.6	19.13	3.184	B₂	0.9794
522	19.16	1.291	A₁	0.9794
513.2	19.48	0.0301	B₁	0.9794
500.2	19.99	0.057	A₁	0.9794
491.3	20.35	11.27	B₂	0.9794
487.1	20.53	1.276	A₁	0.9794
483.2	20.7	0	A₂	0.9794
458.2	21.83	0.035	B₁	0.9794
452.4	22.1	0.0031	B₁	0.9794
451.1	22.17	4.721	B₂	0.9794
437.1	22.88	0	A₂	0.9794
436.4	22.91	0.324	B₂	0.9794
422.5	23.67	1.041	A₁	0.9794
411.2	24.32	0.1932	B₁	0.9794
397.8	25.14	0	A₂	0.9794
394.6	25.34	3.161	B₁	0.9794
390.4	25.62	0	A₂	0.9794
378.5	26.42	0.4808	B₁	0.9794
376.7	26.55	11.74	B₂	0.9794
374.1	26.73	0	A₁	0.9794
357	28.01	2.317	A₁	0.9794
346	28.9	0	A₂	0.9794
336.2	29.75	4.311	B₁	0.9794
329	30.39	0.5566	B₂	0.9794
320.8	31.17	0.0532	A₁	0.9794
318	31.45	0	A₂	0.9794
314.7	31.78	1.197	B₁	0.9794
306.7	32.6	2.985	B₂	0.9794
295.2	33.88	0	A₂	0.9794
292.3	34.21	0.2362	B₁	0.9794
255.5	39.13	0	A₂	0.9794
251.8	39.72	0.2261	B₁	0.9794
235.1	42.53	2.464	A₁	0.9794
234.9	42.57	6.967	B₂	0.9794
216.3	46.23	1.228	B₁	0.9794
209.9	47.65	0	A₂	0.9794
185.7	53.86	0.8467	A₁	0.9794
177.6	56.31	0	A₂	0.9794
176	56.8	2.151	B₁	0.9794
168.5	59.35	0.1499	B₁	0.9794
149.7	66.8	0	A₂	0.9794
120.9	82.74	0.8648	B₁	0.9794
100.8	99.22	0	A₂	0.9794
82.98	120.5	0.7708	B₁	0.9794
72.45	138	0	A₂	0.9794
63.96	156.3	5.189	B₁	0.9794
35.15	284.5	0	A₂	0.9794
31.65	316	1.427	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