NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3496	2.861	24.6	A	0.9595
3421	2.923	1.94	A	0.9595
3098	3.228	5.21	A	0.9595
3088	3.239	30.6	A	0.9595
3074	3.253	29.4	A	0.9595
3064	3.264	6.45	A	0.9595
3053	3.275	2.9	A	0.9595
3033	3.297	30.2	A	0.9595
2838	3.524	55.6	A	0.9595
1568	6.378	0.532	A	0.9523
1535	6.513	1.47	A	0.9523
1520	6.58	101	A	0.9523
1473	6.787	11.7	A	0.9523
1442	6.936	3.11	A	0.9523
1395	7.171	8.01	A	0.9523
1360	7.353	26.3	A	0.9523
1329	7.526	7.01	A	0.9523
1297	7.708	5.35	A	0.9523
1277	7.831	3.18	A	0.9523
1262	7.924	17	A	0.9523
1216	8.222	28	A	0.9523
1199	8.339	2.15	A	0.9523
1173	8.523	20.3	A	0.9523
1169	8.557	0.481	A	0.9523
1138	8.787	52.2	A	0.9523
1117	8.949	119	A	0.9523
1089	9.184	103	A	0.9523
1042	9.6	1.43	A	0.9563
1027	9.741	0.26	A	0.9563
981	10.19	0.0192	A	0.9563
947	10.56	19.4	A	0.9563
941.9	10.62	8.21	A	0.9563
884.7	11.3	51.6	A	0.9563
874.9	11.43	19.2	A	0.9563
846.5	11.81	51.5	A	0.9563
789.1	12.67	39.8	A	0.9563
774.4	12.91	23.6	A	0.9563
750.2	13.33	40.4	A	0.9563
735.8	13.59	27.6	A	0.9563
725.1	13.79	4.71	A	0.9563
679.9	14.71	9.53	A	0.9563
626.4	15.96	4.07	A	0.9563
559.2	17.88	6.8	A	0.9563
538.8	18.56	4.67	A	0.9563
516.7	19.35	1.82	A	0.9563
474	21.1	1.33	A	0.9563
439.9	22.73	4.03	A	0.9563
425.5	23.5	4.24	A	0.9563
389.7	25.66	11.4	A	0.9563
358.8	27.87	158	A	0.9563
326.5	30.63	6.95	A	0.9563
277.2	36.08	1.58	A	0.9563
242.7	41.2	5.05	A	0.9563
210.1	47.6	122	A	0.9563
148.8	67.19	5.87	A	0.9563
131.9	75.8	2.03	A	0.9563
48.92	204.4	0.778	A	0.9563

Note(s):

# becke3lyp/4-31G freq scfcyc=255 scf=(novaracc,conver=8)
# int=(grid ultrafine) iop(5/22=1012,5/37=

You are kindly asked to consider the following references for citation when using the database:

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, 282, 7, 2025 10.3847/1538-4365/ae1c38 — 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
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