NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3088	3.238	0	A₁'	0.9595
3088	3.238	52.7	E'	0.9595
3088	3.238	52.7	E'	0.9595
3086	3.24	5.64	E'	0.9595
3086	3.24	5.64	E'	0.9595
3086	3.24	0	A₂'	0.9595
3071	3.256	0	A₁'	0.9595
3071	3.257	0.313	E'	0.9595
3071	3.257	0.313	E'	0.9595
3070	3.258	2.27	E'	0.9595
3070	3.258	2.27	E'	0.9595
3069	3.258	0	A₂'	0.9595
3065	3.263	0	A₁'	0.9595
3065	3.263	3.92	E'	0.9595
3065	3.263	3.92	E'	0.9595
1590	6.288	0	A₁'	0.9523
1588	6.297	0.105	E'	0.9523
1588	6.297	0.105	E'	0.9523
1576	6.346	413	E'	0.9523
1576	6.346	413	E'	0.9523
1560	6.409	0	A₂'	0.9523
1551	6.448	7.3	E'	0.9523
1551	6.448	7.3	E'	0.9523
1543	6.481	0	A₁'	0.9523
1490	6.712	48	E'	0.9523
1490	6.712	48	E'	0.9523
1486	6.729	25.4	E'	0.9523
1486	6.729	25.4	E'	0.9523
1483	6.745	0	A₂'	0.9523
1448	6.904	0	A₂'	0.9523
1448	6.906	0	A₁'	0.9523
1442	6.936	63.6	E'	0.9523
1442	6.936	63.6	E'	0.9523
1425	7.017	6.98	E'	0.9523
1425	7.017	6.98	E'	0.9523
1412	7.084	0.042	E'	0.9523
1412	7.084	0.042	E'	0.9523
1398	7.152	0	A₁'	0.9523
1394	7.175	0	A₂'	0.9523
1384	7.226	11	E'	0.9523
1384	7.226	11	E'	0.9523
1371	7.294	0.382	E'	0.9523
1371	7.294	0.383	E'	0.9523
1369	7.305	0	A₁'	0.9523
1351	7.402	0	A₂'	0.9523
1334	7.498	0	A₂'	0.9523
1329	7.523	205	E'	0.9523
1329	7.523	205	E'	0.9523
1310	7.633	0	A₁'	0.9523
1302	7.68	11	E'	0.9523
1302	7.68	11	E'	0.9523
1252	7.985	0	A₁'	0.9523
1245	8.034	89.2	E'	0.9523
1245	8.034	89.2	E'	0.9523
1227	8.149	0.0776	E'	0.9523
1227	8.149	0.0776	E'	0.9523
1211	8.26	0	A₂'	0.9523
1210	8.266	2.45	E'	0.9523
1210	8.266	2.45	E'	0.9523
1187	8.428	188	E'	0.9523
1187	8.428	188	E'	0.9523
1174	8.521	0	A₂'	0.9523
1162	8.605	16.4	E'	0.9523
1162	8.605	16.4	E'	0.9523
1154	8.668	0	A₁'	0.9523
1146	8.726	0	A₂'	0.9523
1079	9.265	3.79	E'	0.9523
1079	9.265	3.79	E'	0.9523
1061	9.423	1.92	E'	0.9523
1061	9.423	1.92	E'	0.9523
1056	9.474	0	A₁'	0.9563
995.7	10.04	0.0677	A₂"	0.9563
992.8	10.07	0	E"	0.9563
992.8	10.07	0	E"	0.9563
981.6	10.19	0	E"	0.9563
981.6	10.19	0	E"	0.9563
977.7	10.23	0	A₁"	0.9563
926.1	10.8	130	A₂"	0.9563
925.5	10.81	0	A₂'	0.9563
920.1	10.87	0	A₁'	0.9563
918.5	10.89	0	E"	0.9563
918.5	10.89	0	E"	0.9563
909.2	11	0.0202	E'	0.9563
909.2	11	0.0202	E'	0.9563
853.6	11.72	0	E"	0.9563
853.6	11.72	0	E"	0.9563
849	11.78	0	A₂'	0.9563
848.7	11.78	6.15	E'	0.9563
848.7	11.78	6.15	E'	0.9563
841	11.89	97.1	A₂"	0.9563
806.2	12.4	0	A₁"	0.9563
791.2	12.64	0	E"	0.9563
791.2	12.64	0	E"	0.9563
776.4	12.88	0	E"	0.9563
776.4	12.88	0	E"	0.9563
774.3	12.91	0.354	A₂"	0.9563
743.2	13.45	2.74	E'	0.9563
743.2	13.45	2.74	E'	0.9563
735	13.6	0	E"	0.9563
735	13.6	0	E"	0.9563
722.6	13.84	0	A₁'	0.9563
710.9	14.07	2.84	A₂"	0.9563
691	14.47	0.323	E'	0.9563
691	14.47	0.324	E'	0.9563
684.6	14.61	0	A₁"	0.9563
663.2	15.08	4.34	E'	0.9563
663.2	15.08	4.34	E'	0.9563
628.8	15.9	31.2	A₂"	0.9563
625	16	0	E"	0.9563
625	16	0	E"	0.9563
592.2	16.89	0	A₂'	0.9563
576.1	17.36	0.33	E'	0.9563
576.1	17.36	0.33	E'	0.9563
575.9	17.36	0	E"	0.9563
575.9	17.36	0	E"	0.9563
572.3	17.47	0	A₁'	0.9563
556.5	17.97	1.35	A₂"	0.9563
550.8	18.16	0	E"	0.9563
550.8	18.16	0	E"	0.9563
526.5	18.99	0	E'	0.9563
526.5	18.99	0	E'	0.9563
521.7	19.17	0	A₂'	0.9563
477.3	20.95	0	A₁"	0.9563
468.8	21.33	0	A₁'	0.9563
465.6	21.48	0	E"	0.9563
465.6	21.48	0	E"	0.9563
451.2	22.16	4.96	E'	0.9563
451.2	22.16	4.96	E'	0.9563
394.8	25.33	0	A₂'	0.9563
390.4	25.61	0.314	A₂"	0.9563
376.4	26.57	0	A₁'	0.9563
344.2	29.05	0	A₁"	0.9563
340.7	29.35	0	E"	0.9563
340.7	29.35	0	E"	0.9563
338.3	29.56	10.5	A₂"	0.9563
301.2	33.2	7.29	E'	0.9563
301.2	33.2	7.29	E'	0.9563
294	34.01	0.0078	E'	0.9563
294	34.01	0.0078	E'	0.9563
285.2	35.06	0	E"	0.9563
285.2	35.06	0	E"	0.9563
213.3	46.88	0	E"	0.9563
213.3	46.88	0	E"	0.9563
172.4	58.02	0	E"	0.9563
172.4	58.02	0	E"	0.9563
149.3	66.99	1.12	A₂"	0.9563
108.8	91.9	0	A₁"	0.9563
72.89	137.2	6.24	A₂"	0.9563
57.47	174	0	E"	0.9563
57.47	174	0	E"	0.9563

Vibrations

Note(s):

# b3lyp/4-31G freq guess=check geom=check int=grid=ultrafine
# pop=re gfprint

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