NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3093	3.233	39.2	A'	0.9595
3083	3.243	80.6	A'	0.9595
3080	3.247	45	A'	0.9595
3079	3.248	9.13	A'	0.9595
3071	3.257	22.2	A'	0.9595
3069	3.258	87.5	A'	0.9595
3069	3.259	11.1	A'	0.9595
3068	3.259	31.9	A'	0.9595
3064	3.264	10.5	A'	0.9595
3061	3.267	10.5	A'	0.9595
3053	3.275	4.39	A'	0.9595
3051	3.278	3.89	A'	0.9595
3050	3.279	16.7	A'	0.9595
3049	3.28	3.56	A'	0.9595
3048	3.281	1.98	A'	0.9595
3047	3.281	12.1	A'	0.9595
3046	3.283	19.3	A'	0.9595
3045	3.284	4.85	A'	0.9595
3045	3.284	2.72	A'	0.9595
3044	3.285	1.61	A'	0.9595
1612	6.204	3.54	A'	0.9523
1608	6.219	1.38	A'	0.9523
1603	6.238	1.52	A'	0.9523
1599	6.253	1.15	A'	0.9523
1590	6.288	0.16	A'	0.9523
1579	6.333	1.89	A'	0.9523
1572	6.363	0.0816	A'	0.9523
1555	6.429	0.0857	A'	0.9523
1533	6.524	1.21	A'	0.9523
1527	6.547	0.522	A'	0.9523
1520	6.581	1.58	A'	0.9523
1512	6.615	8.44	A'	0.9523
1482	6.747	18.5	A'	0.9523
1469	6.807	34.3	A'	0.9523
1458	6.861	6.37	A'	0.9523
1450	6.897	5.55	A'	0.9523
1438	6.956	7.01	A'	0.9523
1425	7.018	0.268	A'	0.9523
1417	7.055	0.79	A'	0.9523
1413	7.079	3.82	A'	0.9523
1400	7.144	0.14	A'	0.9523
1385	7.222	0.946	A'	0.9523
1377	7.262	1.13	A'	0.9523
1374	7.276	0.474	A'	0.9523
1367	7.316	1.72	A'	0.9523
1347	7.423	0.786	A'	0.9523
1339	7.467	5.74	A'	0.9523
1328	7.532	5.63	A'	0.9523
1318	7.588	4.27	A'	0.9523
1298	7.702	2.1	A'	0.9523
1292	7.74	3.65	A'	0.9523
1288	7.762	1.38	A'	0.9523
1287	7.768	5.9	A'	0.9523
1276	7.837	1.87	A'	0.9523
1273	7.855	4.58	A'	0.9523
1260	7.937	2.12	A'	0.9523
1255	7.971	0.461	A'	0.9523
1232	8.117	4.87	A'	0.9523
1223	8.175	2.04	A'	0.9523
1206	8.294	0.0494	A'	0.9523
1198	8.347	0.337	A'	0.9523
1196	8.359	0.642	A'	0.9523
1185	8.437	0.458	A'	0.9523
1184	8.445	0.581	A'	0.9523
1177	8.497	6.18	A'	0.9523
1169	8.555	1.22	A'	0.9523
1168	8.562	0.151	A'	0.9523
1151	8.685	1.58	A'	0.9523
1146	8.728	0.919	A'	0.9523
1118	8.943	2.82	A'	0.9523
1111	9	3.36	A'	0.9523
1096	9.126	0.121	A'	0.9523
1037	9.644	3.52	A'	0.9563
999.3	10.01	2.16	A'	0.9563
988.2	10.12	0.036	A'	0.9563
987.3	10.13	0.0002	A"	0.9563
985.3	10.15	0.0008	A"	0.9563
976.9	10.24	0.003	A"	0.9563
972.9	10.28	0.047	A"	0.9563
958.7	10.43	4.28	A'	0.9563
956.8	10.45	5.95	A"	0.9563
941.8	10.62	6.36	A"	0.9563
918	10.89	2.23	A'	0.9563
913.4	10.95	5.67	A"	0.9563
909.2	11	123	A"	0.9563
907.8	11.02	19.1	A"	0.9563
901.2	11.1	0.41	A"	0.9563
877.5	11.4	0.0529	A"	0.9563
874.5	11.44	10.5	A'	0.9563
870	11.49	2.29	A"	0.9563
866.8	11.54	0.264	A"	0.9563
854.3	11.71	1.84	A"	0.9563
850.4	11.76	8.8	A'	0.9563
846.2	11.82	0.0648	A"	0.9563
837.7	11.94	0.135	A"	0.9563
834.2	11.99	2.82	A'	0.9563
816	12.25	0.894	A'	0.9563
804.3	12.43	42.2	A"	0.9563
789.2	12.67	4.99	A"	0.9563
783.4	12.77	0.702	A'	0.9563
774.8	12.91	4.86	A"	0.9563
763.7	13.09	0.0526	A'	0.9563
762.2	13.12	1.12	A"	0.9563
758.7	13.18	0.0206	A"	0.9563
747.1	13.39	2.63	A'	0.9563
743.4	13.45	29.7	A"	0.9563
739.6	13.52	4.86	A"	0.9563
739.5	13.52	31	A"	0.9563
733.1	13.64	0.142	A'	0.9563
720.7	13.88	1.18	A"	0.9563
710.8	14.07	2.53	A'	0.9563
700.7	14.27	1.36	A'	0.9563
678.9	14.73	5.84	A"	0.9563
645.5	15.49	2.1	A'	0.9563
636.7	15.71	0.236	A'	0.9563
625.7	15.98	2.49	A"	0.9563
624.2	16.02	3.02	A'	0.9563
605.3	16.52	0.32	A'	0.9563
585.2	17.09	8.16	A'	0.9563
554.8	18.02	3.03	A"	0.9563
540	18.52	1.04	A"	0.9563
536.1	18.65	0.0661	A"	0.9563
528.4	18.92	3.2	A'	0.9563
525.9	19.02	0.0428	A"	0.9563
524.4	19.07	0.259	A'	0.9563
504.6	19.82	1.28	A'	0.9563
480.4	20.82	0.576	A'	0.9563
470.6	21.25	1.37	A"	0.9563
466	21.46	15.9	A"	0.9563
459.4	21.77	0.613	A'	0.9563
452.3	22.11	0.286	A"	0.9563
435.6	22.96	2.71	A'	0.9563
426.6	23.44	3.5	A"	0.9563
400.2	24.99	1.63	A"	0.9563
392.7	25.47	0.0653	A"	0.9563
382.4	26.15	0.445	A'	0.9563
355.2	28.15	0.556	A"	0.9563
329.8	30.33	2.61	A'	0.9563
320.3	31.22	2.89	A"	0.9563
294.5	33.96	0.37	A"	0.9563
289.2	34.58	0.97	A'	0.9563
272.1	36.75	0.263	A"	0.9563
257.5	38.84	0.0267	A'	0.9563
214.9	46.53	0.22	A"	0.9563
210.8	47.45	0.859	A"	0.9563
171.3	58.39	0.477	A'	0.9563
166	60.23	0.233	A"	0.9563
151.1	66.19	0.0372	A"	0.9563
123.1	81.2	0.122	A'	0.9563
109.2	91.58	0.17	A"	0.9563
97.49	102.6	0.382	A"	0.9563
65.77	152	0.222	A"	0.9563
54.77	182.6	0.0456	A'	0.9563
49.9	200.4	0.0141	A"	0.9563
31.54	317.1	0.0423	A"	0.9563
18.59	537.9	0.0872	A"	0.9563

Vibrations

Note(s):

# becke3lyp/4-31G opt=tight freq int=grid=ultrafine
# iop(5/13=1,5/22 1012,5/37=1) scf=novaracc

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