NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3133	3.192	0.1042	A₁	0.9597
3131	3.194	24.79	B₂	0.9597
3110	3.216	0.1315	A₁	0.9597
3110	3.216	50.83	B₁	0.9597
3108	3.217	0	A₂	0.9597
3108	3.217	78.98	B₂	0.9597
3097	3.229	32.17	B₁	0.9597
3097	3.229	0	A₂	0.9597
3093	3.233	1.209	A₁	0.9597
3092	3.234	9.27	B₂	0.9597
3090	3.236	0.0029	B₁	0.9597
3089	3.237	0.0006	A₁	0.9597
3088	3.238	0	A₂	0.9597
3088	3.239	8.291	B₂	0.9597
3073	3.254	0.994	A₁	0.9597
3073	3.254	84.79	B₁	0.9597
3063	3.265	0	A₂	0.9597
3063	3.265	1.156	B₁	0.9597
3063	3.265	61.94	B₂	0.9597
3063	3.265	0.6417	A₁	0.9597
3058	3.27	0	A₂	0.9597
3058	3.27	1.11	B₂	0.9597
1616	6.187	0	A₂	0.9691
1615	6.192	0.3915	B₂	0.9691
1611	6.207	0	A₂	0.9691
1603	6.238	1.387	B₁	0.9691
1602	6.241	0.4243	A₁	0.9691
1599	6.253	29.59	B₂	0.9691
1596	6.265	0	A₂	0.9691
1592	6.281	0.0479	B₂	0.9691
1589	6.294	0	A₂	0.9691
1586	6.306	0.0409	A₁	0.9691
1584	6.311	9.631	B₁	0.9691
1565	6.389	0.0442	A₁	0.9691
1555	6.429	28.2	B₁	0.9691
1522	6.568	0.4207	A₁	0.9691
1499	6.672	1.936	B₁	0.9691
1495	6.691	0	A₂	0.9691
1494	6.692	0.0087	B₂	0.9691
1482	6.748	2.288	B₂	0.9691
1482	6.749	16.24	B₁	0.9691
1477	6.773	0.5749	A₁	0.9691
1467	6.818	0	A₂	0.9691
1443	6.929	0.4531	A₁	0.9691
1437	6.961	149.2	B₁	0.9691
1435	6.97	7.736	B₂	0.9691
1415	7.067	1.479	B₁	0.9691
1403	7.125	0.0472	A₁	0.9691
1395	7.166	0	A₂	0.9691
1370	7.3	24.41	B₂	0.9691
1349	7.413	0	A₂	0.9691
1344	7.442	2.586	B₂	0.9691
1338	7.472	0.1776	B₁	0.9691
1334	7.496	0.2178	B₁	0.9691
1333	7.502	0.0009	A₁	0.9691
1324	7.555	0.0231	A₁	0.9691
1319	7.581	0	A₂	0.9691
1309	7.64	1.983	B₁	0.9691
1305	7.663	0.0805	A₁	0.9691
1305	7.665	0	A₂	0.9691
1293	7.733	0.0674	B₂	0.9691
1286	7.774	5.725	B₁	0.9691
1286	7.779	0.7255	B₂	0.9691
1268	7.884	0.1164	A₁	0.9691
1266	7.899	0	A₂	0.9691
1256	7.962	0	A₂	0.9691
1254	7.976	0.4432	B₁	0.9691
1250	7.998	14.65	B₂	0.9691
1238	8.079	0.0003	A₁	0.9691
1233	8.112	11.28	B₁	0.9691
1198	8.347	0.032	A₁	0.9691
1198	8.35	0	A₂	0.9691
1193	8.381	0.3776	B₂	0.9691
1192	8.389	0.0666	B₁	0.9691
1171	8.541	0.0064	A₁	0.9691
1169	8.554	5.631	B₁	0.9691
1146	8.728	1.867	B₂	0.9691
1143	8.746	0	A₂	0.9691
1123	8.906	7.895	B₂	0.9691
1113	8.988	0.1083	A₁	0.9691
1112	8.992	0	A₂	0.9691
1107	9.037	3.679	B₁	0.9691
1097	9.117	0.1554	B₁	0.9691
1091	9.163	0.0119	A₁	0.9691
1080	9.256	0.0732	B₂	0.9691
1074	9.309	0	A₂	0.9794
1072	9.332	3.913	B₁	0.9794
1067	9.373	0.137	A₁	0.9794
1039	9.622	3.624	B₁	0.9794
1007	9.926	0.0356	A₁	0.9794
1006	9.943	2.852	B₂	0.9794
995.7	10.04	0	A₂	0.9794
992.2	10.08	0.2585	B₂	0.9794
958.6	10.43	0.0084	B₂	0.9794
958.6	10.43	0	A₂	0.9794
942.2	10.61	1.237	A₁	0.9794
941.3	10.62	0.2857	B₂	0.9794
940.8	10.63	0.0008	B₁	0.9794
939.9	10.64	0	A₂	0.9794
930.8	10.74	0	A₂	0.9794
916.2	10.91	0.3027	A₁	0.9794
915.6	10.92	0.0225	B₁	0.9794
879.2	11.37	0.1915	B₂	0.9794
875.3	11.42	1.806	A₁	0.9794
872.4	11.46	0	A₂	0.9794
871.5	11.47	1.623	B₁	0.9794
856.4	11.68	1.527	B₂	0.9794
850.9	11.75	0	A₂	0.9794
846.9	11.81	0.0759	B₂	0.9794
846	11.82	18	A₁	0.9794
830.9	12.03	8.119	B₁	0.9794
819.8	12.2	0	A₂	0.9794
818.2	12.22	0.0068	B₂	0.9794
816.4	12.25	0.1657	B₂	0.9794
793.2	12.61	4.954	A₁	0.9794
790.9	12.64	0.039	B₁	0.9794
790.3	12.65	50.57	A₁	0.9794
776.6	12.88	0.1686	B₁	0.9794
771.1	12.97	0.103	A₁	0.9794
769.1	13	0	A₂	0.9794
757.3	13.21	0	A₂	0.9794
754.4	13.26	2.602	B₂	0.9794
753.5	13.27	166.7	A₁	0.9794
753.3	13.27	3.393	B₁	0.9794
744.6	13.43	0.0042	B₂	0.9794
742.6	13.47	0	A₂	0.9794
710.8	14.07	0.7244	B₂	0.9794
705.6	14.17	0	B₁	0.9794
700.5	14.28	7.632	A₁	0.9794
694.8	14.39	0	A₂	0.9794
691.3	14.47	0.1986	B₂	0.9794
675.6	14.8	0.0184	A₁	0.9794
666	15.01	0	A₂	0.9794
641	15.6	17.88	B₁	0.9794
624	16.03	0.1148	A₁	0.9794
623.2	16.05	0.0774	B₁	0.9794
620.4	16.12	0	A₂	0.9794
616.9	16.21	0.0039	B₂	0.9794
609.2	16.41	0.211	B₂	0.9794
607.2	16.47	0	A₂	0.9794
599.5	16.68	3.329	A₁	0.9794
594.3	16.83	0.0958	B₂	0.9794
573.5	17.44	0	A₂	0.9794
552.7	18.09	0	A₂	0.9794
550.4	18.17	0.1244	B₂	0.9794
539.6	18.53	0	A₂	0.9794
532.4	18.78	39.31	B₁	0.9794
509.5	19.63	0.7394	B₁	0.9794
508.5	19.67	0.4575	A₁	0.9794
496.7	20.13	0.0005	B₂	0.9794
479.3	20.86	0.2125	B₂	0.9794
472.4	21.17	0	A₂	0.9794
462.3	21.63	0.1436	A₁	0.9794
453	22.08	1.098	B₁	0.9794
431.6	23.17	0.571	A₁	0.9794
426.9	23.42	0.6689	B₁	0.9794
425.8	23.48	0.4522	A₁	0.9794
414	24.15	0.0824	B₂	0.9794
410.7	24.35	0.4351	A₁	0.9794
395.4	25.29	0	A₂	0.9794
393.8	25.39	0.0151	B₁	0.9794
374.6	26.69	1.366	B₁	0.9794
353.4	28.3	0.0059	A₁	0.9794
341.1	29.32	0.0041	B₂	0.9794
337.7	29.61	0.3579	B₁	0.9794
316	31.65	0	A₂	0.9794
290.4	34.43	0	A₂	0.9794
281.6	35.51	0.4605	A₁	0.9794
263.7	37.92	0.1292	B₁	0.9794
261.6	38.22	0.3831	B₂	0.9794
209.4	47.75	1.119	A₁	0.9794
193.8	51.59	0.0953	B₂	0.9794
190.4	52.51	0	A₂	0.9794
165.2	60.53	0	A₂	0.9794
164.6	60.76	0.002	A₁	0.9794
129.3	77.31	0.0021	B₁	0.9794
125.4	79.77	0.0624	B₂	0.9794
113.7	87.95	2.62	A₁	0.9794
110.2	90.73	0.1421	B₁	0.9794
73.64	135.8	0	A₂	0.9794
73.5	136.1	0.0302	B₂	0.9794
66.71	149.9	0.0033	B₂	0.9794
61.68	162.1	0.263	A₁	0.9794
21.45	466.3	0.0001	B₁	0.9794
15.63	640	0	A₂	0.9794
12.01	832.8	0.0183	A₁	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