NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3106	3.219	34.2	A'	0.9595
3100	3.226	28.1	A'	0.9595
3093	3.234	39	A'	0.9595
3089	3.237	10.2	A'	0.9595
3080	3.247	40.3	A'	0.9595
3079	3.248	18.2	A'	0.9595
3079	3.248	62.2	A'	0.9595
3075	3.252	11.3	A'	0.9595
3071	3.257	15.3	A'	0.9595
3069	3.259	39.8	A'	0.9595
3067	3.26	17.8	A'	0.9595
3063	3.265	12.4	A'	0.9595
3061	3.266	19.2	A'	0.9595
3060	3.268	9.95	A'	0.9595
3054	3.274	12.2	A'	0.9595
3053	3.275	9.03	A'	0.9595
3051	3.278	4.42	A'	0.9595
3050	3.279	0.73	A'	0.9595
3047	3.282	0.292	A'	0.9595
3047	3.282	0.131	A'	0.9595
1602	6.243	2.05	A'	0.9523
1600	6.252	0.277	A'	0.9523
1598	6.259	0.75	A'	0.9523
1594	6.273	0.223	A'	0.9523
1591	6.284	0.113	A'	0.9523
1587	6.3	3.24	A'	0.9523
1578	6.337	4.49	A'	0.9523
1573	6.359	2.97	A'	0.9523
1535	6.517	0.905	A'	0.9523
1533	6.524	0.887	A'	0.9523
1509	6.626	0.439	A'	0.9523
1496	6.685	26.3	A'	0.9523
1491	6.705	16.6	A'	0.9523
1475	6.779	0.035	A'	0.9523
1458	6.858	15	A'	0.9523
1447	6.909	3.31	A'	0.9523
1441	6.94	13.5	A'	0.9523
1430	6.993	4.42	A'	0.9523
1424	7.023	0.725	A'	0.9523
1422	7.033	5.17	A'	0.9523
1417	7.056	12.9	A'	0.9523
1408	7.105	0.759	A'	0.9523
1372	7.289	0.187	A'	0.9523
1366	7.319	0.466	A'	0.9523
1350	7.409	1.32	A'	0.9523
1344	7.442	0.75	A'	0.9523
1335	7.49	2.49	A'	0.9523
1326	7.541	8.53	A'	0.9523
1320	7.575	2.43	A'	0.9523
1315	7.606	1.12	A'	0.9523
1296	7.715	0.773	A'	0.9523
1289	7.759	1.63	A'	0.9523
1287	7.768	0.205	A'	0.9523
1272	7.861	4.09	A'	0.9523
1260	7.934	3.4	A'	0.9523
1250	8	1.23	A'	0.9523
1233	8.109	2.58	A'	0.9523
1220	8.196	2.68	A'	0.9523
1218	8.213	0.204	A'	0.9523
1215	8.233	13	A'	0.9523
1206	8.289	2.76	A'	0.9523
1193	8.38	3.18	A'	0.9523
1191	8.399	2.56	A'	0.9523
1181	8.47	3.68	A'	0.9523
1171	8.538	0.132	A'	0.9523
1169	8.552	0.0767	A'	0.9523
1165	8.583	4.79	A'	0.9523
1151	8.689	0.709	A'	0.9523
1144	8.745	0.202	A'	0.9523
1121	8.921	1.34	A'	0.9523
1100	9.088	0.346	A'	0.9523
1072	9.324	0.136	A'	0.9523
1043	9.59	0.044	A'	0.9563
1033	9.682	7.34	A'	0.9563
1026	9.75	0.711	A'	0.9563
986.2	10.14	0.0788	A"	0.9563
986.2	10.14	1.39	A'	0.9563
985.6	10.15	0.0086	A"	0.9563
973.7	10.27	0.0021	A"	0.9563
971.2	10.3	0.0039	A"	0.9563
964.5	10.37	0.0072	A"	0.9563
956.9	10.45	0.421	A"	0.9563
942.8	10.61	4.94	A"	0.9563
941.3	10.62	2.58	A"	0.9563
918.2	10.89	3.17	A'	0.9563
894	11.19	0.548	A"	0.9563
890.4	11.23	0.756	A'	0.9563
888.3	11.26	108	A"	0.9563
886.1	11.29	0.125	A"	0.9563
875.8	11.42	1.28	A'	0.9563
873.6	11.45	1.09	A"	0.9563
866.4	11.54	0.465	A"	0.9563
863.4	11.58	1.51	A"	0.9563
863.3	11.58	0.378	A'	0.9563
835.1	11.97	21.3	A'	0.9563
820.6	12.19	30.3	A"	0.9563
809.6	12.35	34	A"	0.9563
807.4	12.39	8.55	A"	0.9563
800.7	12.49	0.255	A'	0.9563
793.7	12.6	11.1	A"	0.9563
775.8	12.89	0.0207	A"	0.9563
773.7	12.93	0.861	A"	0.9563
762.3	13.12	4.1	A"	0.9563
759.7	13.16	0.678	A'	0.9563
748.5	13.36	51.1	A"	0.9563
746.3	13.4	0.379	A'	0.9563
742.8	13.46	24.3	A"	0.9563
725.5	13.78	0.392	A'	0.9563
725.2	13.79	1.6	A"	0.9563
713.2	14.02	2.08	A'	0.9563
699.3	14.3	0.0662	A"	0.9563
693.6	14.42	14.2	A'	0.9563
664.4	15.05	18.5	A'	0.9563
660.7	15.14	2.31	A"	0.9563
646.5	15.47	1.41	A'	0.9563
617.1	16.2	5.46	A"	0.9563
606.4	16.49	0.814	A'	0.9563
582.8	17.16	2.21	A"	0.9563
570.9	17.51	0.173	A'	0.9563
557.6	17.93	1.31	A"	0.9563
548.4	18.24	0.0355	A'	0.9563
535.9	18.66	2.78	A"	0.9563
532	18.8	0.274	A'	0.9563
521.8	19.17	1.02	A"	0.9563
518.9	19.27	0.641	A"	0.9563
513	19.49	2.19	A'	0.9563
497.2	20.11	2.03	A'	0.9563
482.4	20.73	1.39	A"	0.9563
478.9	20.88	5.85	A'	0.9563
463.9	21.56	1.03	A'	0.9563
433.6	23.06	11.7	A"	0.9563
428.5	23.34	4.04	A'	0.9563
426.4	23.45	1.96	A"	0.9563
415.3	24.08	4.14	A'	0.9563
402.7	24.83	0.0294	A"	0.9563
381.7	26.2	0.0787	A"	0.9563
359.4	27.82	0.0912	A"	0.9563
355.8	28.11	2.04	A'	0.9563
328.9	30.41	0.0537	A'	0.9563
298.1	33.55	0.116	A"	0.9563
290.9	34.37	0.684	A"	0.9563
246.3	40.6	0.0009	A"	0.9563
244.4	40.92	0.67	A'	0.9563
212	47.17	1.6	A"	0.9563
195.9	51.05	3.35	A"	0.9563
160.3	62.37	0.224	A"	0.9563
154.6	64.68	0.0587	A'	0.9563
143.7	69.58	0.0637	A'	0.9563
141.6	70.61	0.0948	A"	0.9563
105.6	94.69	0.0045	A"	0.9563
98.66	101.4	0.185	A"	0.9563
68.9	145.1	0.0623	A"	0.9563
60.62	165	0.0762	A'	0.9563
41.43	241.4	0.0008	A"	0.9563
27.52	363.3	0	A"	0.9563
17.83	560.7	0.0858	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