NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3104	3.222	11.6	A'	0.9597
3103	3.223	4.3	A'	0.9597
3099	3.226	4.84	A'	0.9597
3094	3.232	0.495	A'	0.9597
3091	3.235	1.9	A'	0.9597
3090	3.237	7.83	A'	0.9597
3083	3.244	2.04	A'	0.9597
3082	3.245	3.09	A'	0.9597
3079	3.247	0.214	A'	0.9597
3079	3.248	1.99	A'	0.9597
3076	3.251	0.652	A'	0.9597
3074	3.253	0.0681	A'	0.9597
3073	3.254	0.823	A'	0.9597
3072	3.255	0.215	A'	0.9597
3072	3.255	0.0917	A'	0.9597
3071	3.256	0.0101	A'	0.9597
3071	3.257	0.512	A'	0.9597
3070	3.258	0.0025	A'	0.9597
3069	3.258	0.057	A'	0.9597
3068	3.259	0.0005	A'	0.9597
1606	6.228	15	A'	0.9691
1602	6.244	21.6	A'	0.9691
1593	6.278	2.08	A'	0.9691
1587	6.3	177	A'	0.9691
1565	6.388	112	A'	0.9691
1556	6.429	148	A'	0.9691
1538	6.502	23.7	A'	0.9691
1536	6.51	1.0e+3	A'	0.9691
1521	6.574	141	A'	0.9691
1519	6.584	323	A'	0.9691
1518	6.588	676	A'	0.9691
1509	6.627	18.7	A'	0.9691
1490	6.709	24.7	A'	0.9691
1486	6.728	143	A'	0.9691
1464	6.831	0.298	A'	0.9691
1449	6.902	108	A'	0.9691
1443	6.928	51.6	A'	0.9691
1438	6.955	38.7	A'	0.9691
1426	7.011	479	A'	0.9691
1426	7.015	698	A'	0.9691
1416	7.064	486	A'	0.9691
1409	7.097	27.1	A'	0.9691
1407	7.108	5.71	A'	0.9691
1396	7.162	238	A'	0.9691
1387	7.209	77.6	A'	0.9691
1376	7.266	1.22e+3	A'	0.9691
1374	7.281	90.7	A'	0.9691
1346	7.428	509	A'	0.9691
1324	7.553	3.68	A'	0.9691
1314	7.611	17.6	A'	0.9691
1306	7.657	29.4	A'	0.9691
1293	7.731	29.4	A'	0.9691
1285	7.784	3.34	A'	0.9691
1281	7.806	44.6	A'	0.9691
1276	7.836	51.8	A'	0.9691
1273	7.858	6.32	A'	0.9691
1269	7.882	1.97	A'	0.9691
1245	8.033	7.29	A'	0.9691
1232	8.115	19.8	A'	0.9691
1229	8.134	20.5	A'	0.9691
1219	8.201	178	A'	0.9691
1207	8.285	342	A'	0.9691
1198	8.347	83	A'	0.9691
1190	8.405	2.21	A'	0.9691
1184	8.449	54.1	A'	0.9691
1181	8.47	331	A'	0.9691
1173	8.524	83.6	A'	0.9691
1167	8.566	12.5	A'	0.9691
1153	8.67	6.93	A'	0.9691
1137	8.795	49.4	A'	0.9691
1122	8.915	2.16	A'	0.9691
1105	9.053	14.8	A'	0.9691
1046	9.558	6.46	A'	0.9794
1028	9.725	3.7	A'	0.9794
1010	9.902	0.0022	A"	0.9794
1002	9.976	0.0654	A"	0.9794
985.8	10.14	0.0994	A"	0.9794
978.4	10.22	7.05	A'	0.9794
976.2	10.24	10.5	A"	0.9794
964.1	10.37	4.88	A"	0.9794
960.2	10.41	67.8	A"	0.9794
955.9	10.46	3.25	A"	0.9794
942.4	10.61	0.404	A"	0.9794
936.7	10.68	0.0676	A"	0.9794
920.2	10.87	6.94	A"	0.9794
911.3	10.97	20.7	A"	0.9794
907.6	11.02	0.381	A'	0.9794
896.6	11.15	0.124	A'	0.9794
896.5	11.15	0.144	A"	0.9794
884.2	11.31	0.462	A"	0.9794
877.6	11.39	5.55	A"	0.9794
873	11.45	8.05	A'	0.9794
869.4	11.5	0.0095	A"	0.9794
864	11.57	5.16	A"	0.9794
859	11.64	0.209	A"	0.9794
844	11.85	0.0407	A'	0.9794
837.1	11.95	1.98	A'	0.9794
824.7	12.13	0.419	A'	0.9794
823.5	12.14	23.2	A"	0.9794
774.1	12.92	9.8	A"	0.9794
774	12.92	4.09	A'	0.9794
767.9	13.02	12.2	A'	0.9794
758.9	13.18	39.7	A"	0.9794
752.5	13.29	0.013	A"	0.9794
751.9	13.3	22.6	A"	0.9794
745.1	13.42	0.758	A'	0.9794
741.9	13.48	0.102	A"	0.9794
738.1	13.55	3.76	A'	0.9794
728.7	13.72	0.51	A"	0.9794
719.5	13.9	2.6	A'	0.9794
709.5	14.1	0.746	A"	0.9794
704.2	14.2	25.5	A'	0.9794
681.9	14.67	1.75	A"	0.9794
650.8	15.37	0.591	A"	0.9794
631.4	15.84	21.1	A'	0.9794
622.7	16.06	0.29	A'	0.9794
621.7	16.08	0.0391	A'	0.9794
609.8	16.4	2.65	A'	0.9794
579.9	17.24	3.57	A'	0.9794
539.5	18.54	15.9	A'	0.9794
530.8	18.84	4.06	A"	0.9794
513.9	19.46	0.0726	A"	0.9794
506.3	19.75	0.629	A"	0.9794
505.4	19.79	9.74	A'	0.9794
492.7	20.3	3.31	A'	0.9794
479.7	20.85	0.515	A'	0.9794
474.2	21.09	1.74	A"	0.9794
466.3	21.45	1.5	A"	0.9794
450.5	22.2	2.43	A"	0.9794
440.2	22.72	0.153	A'	0.9794
437.8	22.84	0.855	A"	0.9794
427.6	23.39	34	A"	0.9794
427.4	23.4	2.61	A'	0.9794
420.1	23.8	1.04	A"	0.9794
400.1	24.99	0.719	A"	0.9794
383.6	26.07	0.126	A"	0.9794
373.1	26.8	0.543	A'	0.9794
344.4	29.04	0.127	A'	0.9794
323.7	30.9	0.0965	A"	0.9794
304	32.89	0.433	A"	0.9794
287.9	34.74	1.07	A'	0.9794
255.9	39.08	0.73	A"	0.9794
237.3	42.13	1.42	A"	0.9794
213.3	46.88	0.763	A'	0.9794
190.3	52.54	1.19	A"	0.9794
185.4	53.94	0.0018	A"	0.9794
173.7	57.57	0.0276	A'	0.9794
136.1	73.49	0.132	A"	0.9794
126	79.35	0.278	A"	0.9794
124.6	80.28	0.181	A'	0.9794
83.58	119.7	0.797	A"	0.9794
78.05	128.1	0.0121	A"	0.9794
58.43	171.1	0.0475	A'	0.9794
46.82	213.6	0.0006	A"	0.9794
35.62	280.8	0.0016	A"	0.9794
17.55	569.9	0.226	A"	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:

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