NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3152	3.173	0.1965	A₁	0.9597
3128	3.197	0.0647	B₂	0.9597
3126	3.199	0.4201	A₁	0.9597
3125	3.2	0.0923	B₂	0.9597
3110	3.216	7.706	A₁	0.9597
3108	3.218	1.309	A₁	0.9597
3107	3.219	1.462	B₂	0.9597
3104	3.221	1.373	A₁	0.9597
3103	3.222	3.927	B₂	0.9597
3101	3.225	1.767	B₂	0.9597
3094	3.232	0.4138	A₁	0.9597
3094	3.232	0.9769	B₂	0.9597
3087	3.239	0.0154	A₁	0.9597
3085	3.241	0.5574	B₂	0.9597
1598	6.259	73.51	B₂	0.9691
1589	6.294	136.2	A₁	0.9691
1572	6.36	310	A₁	0.9691
1540	6.492	49	A₁	0.9691
1537	6.505	89.71	B₂	0.9691
1525	6.559	11.79	B₂	0.9691
1511	6.618	7.56	A₁	0.9691
1495	6.69	133.8	B₂	0.9691
1491	6.706	180.8	A₁	0.9691
1465	6.827	6.598	A₁	0.9691
1438	6.955	47.38	A₁	0.9691
1437	6.961	0.0026	B₂	0.9691
1431	6.99	54.23	B₂	0.9691
1394	7.175	96.58	A₁	0.9691
1394	7.176	13.47	B₂	0.9691
1365	7.329	43.08	A₁	0.9691
1364	7.329	142.5	B₂	0.9691
1351	7.402	561.6	A₁	0.9691
1326	7.542	231.8	A₁	0.9691
1312	7.622	0.6232	B₂	0.9691
1299	7.7	1.636	B₂	0.9691
1287	7.77	102.9	A₁	0.9691
1285	7.785	2.737	B₂	0.9691
1255	7.968	287.3	A₁	0.9691
1219	8.201	57.06	A₁	0.9691
1201	8.323	0.7804	B₂	0.9691
1182	8.459	3.383	B₂	0.9691
1181	8.465	0.4233	A₁	0.9691
1173	8.524	45.36	A₁	0.9691
1140	8.775	26.46	B₂	0.9691
1132	8.835	35.89	B₂	0.9691
1104	9.061	0.0892	A₁	0.9691
1081	9.248	1.034	B₂	0.9691
1046	9.563	0.269	A₁	0.9794
1039	9.627	79.99	A₁	0.9794
1033	9.681	16.56	B₂	0.9794
1018	9.828	0	A₂	0.9794
1012	9.877	0.5034	B₁	0.9794
1009	9.915	0	A₂	0.9794
1009	9.916	46.78	A₁	0.9794
985.1	10.15	4.039	B₁	0.9794
973.1	10.28	0.8446	B₁	0.9794
972.7	10.28	20.44	B₂	0.9794
963.1	10.38	0	A₂	0.9794
936.1	10.68	0	A₂	0.9794
924.2	10.82	37.75	B₂	0.9794
921.9	10.85	15.34	B₁	0.9794
871.2	11.48	0	A₂	0.9794
859.9	11.63	55.45	B₂	0.9794
858.2	11.65	0.206	B₁	0.9794
854	11.71	0	A₂	0.9794
814.2	12.28	0.531	A₁	0.9794
786.1	12.72	0	A₂	0.9794
759.6	13.16	20.08	B₁	0.9794
751.7	13.3	59.77	A₁	0.9794
751.7	13.3	139.4	B₁	0.9794
741.1	13.49	0	A₂	0.9794
716	13.97	0.4095	B₁	0.9794
715.2	13.98	0	A₂	0.9794
676.3	14.79	54.82	A₁	0.9794
658.4	15.19	0	A₂	0.9794
653.1	15.31	21.65	B₂	0.9794
609.1	16.42	3.292	A₁	0.9794
603.9	16.56	16.9	B₂	0.9794
578.9	17.27	10.06	B₂	0.9794
558	17.92	60.29	A₁	0.9794
532.8	18.77	0.8958	B₂	0.9794
506.9	19.73	0	A₂	0.9794
491	20.37	3.217	B₁	0.9794
474.5	21.07	0	A₂	0.9794
437	22.88	0	A₂	0.9794
419.7	23.83	13.61	B₂	0.9794
412	24.27	9.645	B₁	0.9794
402.2	24.86	17.75	A₁	0.9794
394.6	25.34	0.159	B₁	0.9794
391.3	25.55	5.498	B₁	0.9794
329.1	30.39	0.0056	A₁	0.9794
281.4	35.54	9.361	B₂	0.9794
280	35.72	0.9125	B₁	0.9794
248.9	40.17	0	A₂	0.9794
241.8	41.36	7.453	A₁	0.9794
206.3	48.48	0	A₂	0.9794
151.1	66.18	1.265	B₁	0.9794
141.5	70.66	1.344	B₂	0.9794
76.23	131.2	3.567	B₁	0.9794
57.99	172.4	0	A₂	0.9794
35.21	284	0	A₂	0.9794
20.86	479.3	0.0978	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