NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3101	3.225	5.54	A₁	0.9595
3094	3.232	0.0133	A₁	0.9595
3094	3.232	9.18	B₂	0.9595
3086	3.24	2.1	B₂	0.9595
3080	3.247	0.757	A₁	0.9595
3080	3.247	0.647	A₁	0.9595
3078	3.248	0.145	B₂	0.9595
3077	3.25	0.0544	A₁	0.9595
3077	3.25	0.0059	B₂	0.9595
2853	3.505	7.7	B₁	0.9595
2847	3.512	39.1	A₁	0.9595
1594	6.272	75.3	A₁	0.9523
1580	6.33	51.7	B₂	0.9523
1579	6.333	2.52	A₁	0.9523
1537	6.505	120	A₁	0.9523
1533	6.522	0.615	B₂	0.9523
1489	6.715	35	B₂	0.9523
1453	6.881	81.2	B₂	0.9523
1427	7.007	3.07	A₁	0.9523
1407	7.105	3.53	B₂	0.9523
1406	7.114	88.8	A₁	0.9523
1398	7.155	1.21	B₂	0.9523
1391	7.188	25	A₁	0.9523
1339	7.469	47.1	B₂	0.9523
1339	7.47	14.9	A₁	0.9523
1323	7.556	76.7	B₂	0.9523
1321	7.571	159	A₁	0.9523
1248	8.014	12.5	A₁	0.9523
1245	8.029	4.44	B₂	0.9523
1236	8.094	3.76	A₁	0.9523
1206	8.292	6.76	B₂	0.9523
1182	8.457	24.5	B₂	0.9523
1172	8.536	0.52	B₂	0.9523
1146	8.727	12	A₁	0.9523
1128	8.866	0	A₂	0.9523
1098	9.109	1.67	B₂	0.9523
1073	9.316	0.157	A₁	0.9523
1068	9.359	20.3	B₂	0.9523
1014	9.861	1.55	B₁	0.9563
996.9	10.03	20.5	A₁	0.9563
994.3	10.06	0	A₂	0.9563
993.4	10.07	0.35	B₁	0.9563
952.1	10.5	27.9	B₁	0.9563
941.3	10.62	0.0214	B₂	0.9563
935.3	10.69	16	A₁	0.9563
928.9	10.77	0	A₂	0.9563
856.3	11.68	0	A₂	0.9563
849.4	11.77	97.9	B₁	0.9563
804	12.44	0.862	B₁	0.9563
803.6	12.44	0.947	A₁	0.9563
792.3	12.62	0	A₂	0.9563
784.5	12.75	0.726	A₁	0.9563
774.9	12.9	1.21	B₁	0.9563
736.7	13.57	39	B₁	0.9563
732.1	13.66	2.7	B₂	0.9563
674.4	14.83	0.857	A₁	0.9563
666.9	14.99	0	A₂	0.9563
660.9	15.13	1.16	B₁	0.9563
562.5	17.78	2.62	A₁	0.9563
542.1	18.45	0.583	B₂	0.9563
505.3	19.79	0	A₂	0.9563
497.4	20.11	0.0067	B₁	0.9563
496.9	20.12	0.108	B₂	0.9563
493.3	20.27	0.514	B₁	0.9563
488.9	20.45	0.0327	A₁	0.9563
445.7	22.44	1.62	B₂	0.9563
400.1	24.99	2.06	A₁	0.9563
371.8	26.9	0	A₂	0.9563
350.9	28.5	4.28	B₂	0.9563
303.2	32.98	7.24	B₁	0.9563
230.2	43.44	0	A₂	0.9563
214.7	46.59	15.4	B₁	0.9563
206.9	48.34	0.523	B₁	0.9563
141.1	70.87	0	A₂	0.9563
85.12	117.5	3.82	B₁	0.9563

Vibrations

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