NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3103	3.223	43.18	A₁	0.9597
3101	3.225	30.14	B₂	0.9597
3082	3.245	0.1104	A₁	0.9597
3079	3.248	0.6735	B₂	0.9597
3072	3.256	53.44	A₁	0.9597
3068	3.26	69.1	A₁	0.9597
3068	3.26	175.5	B₂	0.9597
3067	3.26	43.82	A₁	0.9597
3067	3.261	12.17	B₂	0.9597
3067	3.261	11.14	A₁	0.9597
3059	3.269	1.754	B₂	0.9597
3052	3.277	0.0037	B₂	0.9597
3051	3.277	3.487	A₁	0.9597
3051	3.278	22.77	B₂	0.9597
3050	3.279	13.93	A₁	0.9597
3049	3.279	0.088	B₂	0.9597
3048	3.281	9.251	A₁	0.9597
3047	3.281	20.35	B₂	0.9597
3047	3.282	3.883	A₁	0.9597
3047	3.282	0.0111	B₂	0.9597
1629	6.139	6.421	A₁	0.9691
1624	6.158	21.45	B₂	0.9691
1616	6.187	13.51	A₁	0.9691
1615	6.191	1.94	B₂	0.9691
1609	6.217	0.0104	B₂	0.9691
1606	6.227	0.0961	B₂	0.9691
1603	6.237	8.091	A₁	0.9691
1598	6.257	6.626	B₂	0.9691
1596	6.264	0.0096	A₁	0.9691
1585	6.311	0.1137	B₂	0.9691
1581	6.325	0.1759	B₂	0.9691
1578	6.337	0.5467	A₁	0.9691
1570	6.368	0.0162	A₁	0.9691
1558	6.42	0.042	A₁	0.9691
1553	6.441	0.0384	B₂	0.9691
1519	6.584	10.24	A₁	0.9691
1510	6.621	3.744	A₁	0.9691
1506	6.639	4.347	B₂	0.9691
1505	6.645	0.5952	A₁	0.9691
1492	6.704	0.001	B₂	0.9691
1485	6.732	4.053	A₁	0.9691
1481	6.752	0.2261	B₂	0.9691
1474	6.786	0.5478	B₂	0.9691
1467	6.815	0.1545	A₁	0.9691
1462	6.839	0.0291	B₂	0.9691
1460	6.848	2.839	A₁	0.9691
1457	6.862	1.683	B₂	0.9691
1456	6.869	12.45	A₁	0.9691
1452	6.888	1.3	B₂	0.9691
1434	6.972	1.978	B₂	0.9691
1425	7.019	4.545	A₁	0.9691
1418	7.051	0.0844	A₁	0.9691
1413	7.079	0.3396	A₁	0.9691
1411	7.087	0.0497	B₂	0.9691
1403	7.126	0.1994	A₁	0.9691
1402	7.13	0.1846	B₂	0.9691
1399	7.15	1.201	B₂	0.9691
1398	7.152	0.2185	A₁	0.9691
1390	7.193	12.76	A₁	0.9691
1390	7.196	0.1034	B₂	0.9691
1387	7.212	0.7369	A₁	0.9691
1386	7.215	6.59	B₂	0.9691
1374	7.28	0.3986	B₂	0.9691
1373	7.284	2.85	A₁	0.9691
1358	7.366	0.7918	B₂	0.9691
1357	7.371	0.0661	A₁	0.9691
1347	7.422	0.3355	A₁	0.9691
1347	7.425	0.1011	B₂	0.9691
1342	7.449	1.241	A₁	0.9691
1340	7.465	0	B₂	0.9691
1321	7.569	0.1139	A₁	0.9691
1312	7.62	0.015	B₂	0.9691
1298	7.705	4.556	A₁	0.9691
1289	7.757	13.4	B₂	0.9691
1289	7.761	4.095	A₁	0.9691
1282	7.798	18.55	A₁	0.9691
1282	7.802	0.0431	B₂	0.9691
1272	7.86	2.948	A₁	0.9691
1270	7.873	6.184	B₂	0.9691
1269	7.88	0.308	A₁	0.9691
1266	7.898	19.89	B₂	0.9691
1259	7.945	0.2564	A₁	0.9691
1250	7.999	0	A₁	0.9691
1219	8.202	1.401	B₂	0.9691
1208	8.276	0.6287	B₂	0.9691
1204	8.305	1.356	A₁	0.9691
1193	8.385	1.014	A₁	0.9691
1190	8.4	0.0774	B₂	0.9691
1181	8.47	1.691	A₁	0.9691
1175	8.513	0.0169	B₂	0.9691
1170	8.546	3.395	A₁	0.9691
1162	8.602	0.5937	B₂	0.9691
1157	8.64	16.16	B₂	0.9691
1152	8.679	5.886	A₁	0.9691
1145	8.737	1.13	A₁	0.9691
1135	8.808	0.9395	A₁	0.9691
1128	8.866	0.0036	B₂	0.9691
1118	8.946	0.0746	A₁	0.9691
1100	9.093	0.0168	A₁	0.9691
1099	9.101	0.0192	B₂	0.9691
1081	9.25	0.1016	B₂	0.9691
1068	9.364	0.916	A₁	0.9794
1058	9.456	10.88	A₁	0.9794
1053	9.5	4.228	B₂	0.9794
1021	9.794	1.85	A₁	0.9794
995	10.05	1.09	B₂	0.9794
992.2	10.08	0.8117	B₂	0.9794
991.6	10.08	0.7882	A₁	0.9794
988.2	10.12	0.0126	B₂	0.9794
956.6	10.45	0	A₂	0.9794
955.1	10.47	0	A₂	0.9794
953.3	10.49	0.0097	B₁	0.9794
951.1	10.51	0	A₂	0.9794
949.7	10.53	0.0673	B₁	0.9794
949.2	10.54	0	A₂	0.9794
919.2	10.88	0.738	B₂	0.9794
917.1	10.9	5.117	B₁	0.9794
911.5	10.97	0.0561	A₁	0.9794
887.6	11.27	131.9	B₁	0.9794
883.2	11.32	0	A₂	0.9794
876.2	11.41	15.57	B₁	0.9794
870.7	11.49	0	A₂	0.9794
861.1	11.61	0	A₂	0.9794
859.8	11.63	0.0229	B₂	0.9794
852	11.74	0.2057	B₂	0.9794
848.2	11.79	28.96	B₁	0.9794
842.7	11.87	0	A₂	0.9794
833.7	11.99	5.843	A₁	0.9794
831.1	12.03	3.547	B₂	0.9794
829.9	12.05	0.0012	A₁	0.9794
822.8	12.15	0.9181	A₁	0.9794
815.5	12.26	0.5167	B₁	0.9794
808.4	12.37	0	A₂	0.9794
796.3	12.56	0.1098	B₁	0.9794
790.6	12.65	0.3734	A₁	0.9794
790.4	12.65	0	A₂	0.9794
782.2	12.78	22.56	B₁	0.9794
781.1	12.8	0.3268	B₂	0.9794
754.2	13.26	34.11	B₁	0.9794
751.4	13.31	0	A₂	0.9794
749	13.35	0.0823	B₂	0.9794
747.5	13.38	0	A₂	0.9794
744.9	13.43	0	A₂	0.9794
743.1	13.46	0.0233	B₁	0.9794
738.4	13.54	0.0021	B₁	0.9794
736.2	13.58	0	A₂	0.9794
734.8	13.61	0.0185	A₁	0.9794
723.1	13.83	0.0367	B₂	0.9794
709.4	14.1	3.772	B₁	0.9794
695.6	14.38	0	A₂	0.9794
686.4	14.57	0.4691	B₂	0.9794
682.9	14.64	4.232	B₁	0.9794
675.6	14.8	0	A₂	0.9794
652.4	15.33	2.574	B₂	0.9794
648.6	15.42	0.1335	A₁	0.9794
645.4	15.5	9.755	A₁	0.9794
645.3	15.5	0.5945	B₂	0.9794
637.6	15.68	6.489	B₁	0.9794
636.9	15.7	3.64	A₁	0.9794
620.3	16.12	0	A₂	0.9794
619.6	16.14	0.4682	A₁	0.9794
608.8	16.43	1.134	B₂	0.9794
608.2	16.44	0.2709	A₁	0.9794
604.4	16.55	1.171	B₁	0.9794
602.9	16.59	0	A₂	0.9794
597.3	16.74	0	A₂	0.9794
595	16.81	0.0095	B₁	0.9794
593	16.86	0	A₂	0.9794
590.2	16.94	0.0041	B₁	0.9794
587.2	17.03	0.0042	A₁	0.9794
571.3	17.5	0.7329	B₂	0.9794
570.1	17.54	0	A₂	0.9794
568.3	17.6	9.896	B₁	0.9794
564.6	17.71	0.1486	B₁	0.9794
563.6	17.74	0.0134	B₂	0.9794
563.5	17.75	0	A₂	0.9794
548.8	18.22	0.3976	B₂	0.9794
537.2	18.62	0.7751	B₁	0.9794
536.9	18.62	0	A₂	0.9794
533	18.76	0.041	A₁	0.9794
524.8	19.05	3.193	A₁	0.9794
510.8	19.58	1.059	B₂	0.9794
487.7	20.5	0.2414	B₂	0.9794
484.9	20.62	1.392	A₁	0.9794
476.8	20.97	0.7832	B₂	0.9794
473.3	21.13	0	A₂	0.9794
464.5	21.53	2.87	B₁	0.9794
453.5	22.05	0	A₂	0.9794
442.8	22.58	0.0109	B₁	0.9794
435.6	22.95	0.208	B₂	0.9794
428.4	23.34	0.107	A₁	0.9794
417.5	23.95	0.3133	B₂	0.9794
395.2	25.3	0	A₂	0.9794
389.2	25.69	0	A₂	0.9794
388.7	25.73	0.0188	B₁	0.9794
379.2	26.37	0	A₂	0.9794
378.1	26.45	0.028	B₁	0.9794
372.4	26.85	0.1528	B₂	0.9794
370.9	26.96	0	A₂	0.9794
370.6	26.98	0.0073	A₁	0.9794
362.3	27.6	0	A₂	0.9794
345	28.98	0.0482	B₁	0.9794
333	30.03	0.0247	A₁	0.9794
317.4	31.51	0	A₂	0.9794
298.7	33.47	0.5068	A₁	0.9794
298.5	33.5	0.0115	B₁	0.9794
290.3	34.45	3.293	B₂	0.9794
283.6	35.26	0.3446	B₁	0.9794
263.1	38.01	4.325	A₁	0.9794
255.1	39.2	0.4123	B₁	0.9794
246.5	40.57	0.0361	B₂	0.9794
234.9	42.58	0	A₂	0.9794
232.4	43.03	2.415	B₁	0.9794
225.5	44.34	0	A₂	0.9794
224.6	44.52	0.0497	A₁	0.9794
212.2	47.12	0.3731	B₁	0.9794
172.7	57.89	0.6454	B₁	0.9794
170.5	58.66	0.9127	B₂	0.9794
155.8	64.19	0	A₂	0.9794
133.4	74.97	0.0243	B₁	0.9794
129.9	76.96	0	A₂	0.9794
107.5	93.04	0	A₂	0.9794
96.4	103.7	0.0036	B₁	0.9794
66.23	151	0	A₂	0.9794
57.95	172.6	0.5933	B₁	0.9794
51.14	195.5	1.057	B₁	0.9794
36.81	271.6	0	A₂	0.9794
21.73	460.2	0.0333	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