NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3120	3.205	6.888	A₁	0.9844
3119	3.206	9.171	B₂	0.9844
3106	3.22	2.83	A₁	0.9844
3106	3.22	38.84	B₂	0.9844
3091	3.235	9.383	A₁	0.9844
3091	3.235	10.56	B₂	0.9844
3089	3.237	2.594	A₁	0.9844
3089	3.237	2.47	B₂	0.9844
3080	3.247	0.0001	A₁	0.9844
3080	3.247	1.547	B₂	0.9844
3074	3.253	1.369	A₁	0.9844
3074	3.253	0.0231	B₂	0.9844
3070	3.258	2.305	A₁	0.9844
1572	6.362	8.866	A₁	0.978
1567	6.381	268	B₂	0.978
1543	6.481	118.1	A₁	0.978
1526	6.554	111.2	B₂	0.978
1495	6.69	0.3667	A₁	0.978
1485	6.734	35.77	A₁	0.978
1484	6.736	71.29	B₂	0.978
1455	6.875	0.518	B₂	0.978
1451	6.894	32.52	A₁	0.978
1419	7.048	0.2285	A₁	0.978
1418	7.051	3.053	B₂	0.978
1413	7.076	3.889	B₂	0.978
1390	7.195	2.296	A₁	0.978
1385	7.222	25.76	B₂	0.978
1377	7.261	2.913	A₁	0.978
1367	7.317	103	B₂	0.978
1349	7.413	13.04	A₁	0.978
1343	7.445	57.7	B₂	0.978
1289	7.759	0.3162	A₁	0.978
1288	7.765	869.5	B₂	0.978
1268	7.888	305.9	B₂	0.978
1259	7.945	0.8197	A₁	0.978
1238	8.08	243.7	B₂	0.978
1235	8.097	12.7	A₁	0.978
1210	8.263	246.5	B₂	0.978
1192	8.391	0.4171	A₁	0.978
1173	8.527	0.8773	A₁	0.978
1172	8.53	62.63	B₂	0.978
1147	8.72	60.75	B₂	0.978
1139	8.781	1.396	A₁	0.978
1103	9.063	176.9	B₂	0.978
1094	9.14	0.3134	A₁	0.978
1091	9.163	1300	B₂	0.9908
1028	9.732	0.4843	A₁	0.9908
1023	9.777	107.5	B₂	0.9908
1006	9.937	6.744	A₁	0.9908
1005	9.951	0.576	B₁	0.9908
1004	9.96	0	A₂	0.9908
980.6	10.2	1.762	B₁	0.9908
979.1	10.21	0	A₂	0.9908
978.2	10.22	109.1	B₂	0.9908
968.9	10.32	4.799	B₁	0.9908
964.8	10.37	0	A₂	0.9908
919.5	10.88	50.85	B₁	0.9908
889.1	11.25	21.07	B₂	0.9908
886.3	11.28	0.1113	B₁	0.9908
885.2	11.3	0	A₂	0.9908
857	11.67	2.238	A₁	0.9908
833.8	11.99	0	A₂	0.9908
820.5	12.19	6.404	B₁	0.9908
804.2	12.43	74.94	B₁	0.9908
794.7	12.58	0	A₂	0.9908
772.4	12.95	0.1237	A₁	0.9908
765.5	13.06	8.86	B₂	0.9908
755.5	13.24	0	A₂	0.9908
754.1	13.26	42.31	B₁	0.9908
722.6	13.84	40.06	B₁	0.9908
697.5	14.34	0.8802	A₁	0.9908
697.2	14.34	16.64	B₂	0.9908
666.9	15	0	A₂	0.9908
648.6	15.42	3.664	A₁	0.9908
593.1	16.86	0.7831	B₂	0.9908
564.4	17.72	0.1209	A₁	0.9908
542	18.45	0	A₂	0.9908
526.4	19	45.63	B₂	0.9908
522.9	19.13	0.415	A₁	0.9908
522.3	19.14	5.47	B₁	0.9908
505.6	19.78	0.8042	B₁	0.9908
494.3	20.23	105.8	B₂	0.9908
489.8	20.42	0	A₂	0.9908
427.1	23.42	7.684	B₁	0.9908
405.1	24.68	0.2531	A₁	0.9908
402.9	24.82	0	A₂	0.9908
401	24.94	0.3549	B₁	0.9908
394.5	25.35	170.8	B₂	0.9908
307.3	32.54	0.576	A₁	0.9908
291.8	34.27	0	A₂	0.9908
281.6	35.51	0.2153	B₁	0.9908
215.3	46.44	78.38	B₂	0.9908
201.9	49.53	0	A₂	0.9908
185.5	53.91	1.694	B₁	0.9908
139.1	71.92	7.972	B₁	0.9908
110.7	90.32	0	A₂	0.9908
110	90.87	0.0448	A₁	0.9908
55.95	178.7	2.266	B₁	0.9908
45.53	219.6	0	A₂	0.9908

Vibrations

Note(s):

# bp86/4-31G freq scfcyc=255 scf=(novaracc,conver=8)
# int=(grid=ultr fine) iop(5/22=1012,5/37=1)

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