NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3131	3.193	15.6	A'	0.9595
3115	3.211	33.3	A'	0.9595
3112	3.214	52.9	A'	0.9595
3105	3.221	24.2	A'	0.9595
3104	3.222	36.5	A'	0.9595
3097	3.229	23	A'	0.9595
3093	3.233	0.0638	A'	0.9595
3092	3.234	4.37	A'	0.9595
3091	3.235	2.52	A'	0.9595
3081	3.245	2.21	A'	0.9595
3081	3.246	26.7	A'	0.9595
3076	3.251	47	A'	0.9595
3075	3.252	19.4	A'	0.9595
3072	3.255	49.5	A'	0.9595
3061	3.267	17.7	A'	0.9595
3059	3.269	1.45	A'	0.9595
3058	3.27	0.892	A'	0.9595
3054	3.274	24.5	A'	0.9595
3053	3.276	4.21	A'	0.9595
3050	3.279	0.604	A'	0.9595
1601	6.247	2.04	A'	0.9523
1594	6.272	0.168	A'	0.9523
1592	6.28	2.61	A'	0.9523
1588	6.296	1.84	A'	0.9523
1585	6.31	0.264	A'	0.9523
1582	6.322	0.483	A'	0.9523
1563	6.397	3.11	A'	0.9523
1556	6.426	0.0101	A'	0.9523
1544	6.475	0.44	A'	0.9523
1542	6.487	1.68	A'	0.9523
1512	6.612	3.91	A'	0.9523
1499	6.67	9.6	A'	0.9523
1498	6.677	3.93	A'	0.9523
1482	6.748	21	A'	0.9523
1469	6.808	22.8	A'	0.9523
1452	6.886	1.07	A'	0.9523
1444	6.925	9.63	A'	0.9523
1441	6.942	7.57	A'	0.9523
1431	6.989	11.1	A'	0.9523
1427	7.008	39.4	A'	0.9523
1425	7.017	1.5	A'	0.9523
1386	7.217	0.117	A'	0.9523
1380	7.249	6.23	A'	0.9523
1352	7.396	0.959	A'	0.9523
1339	7.469	1.32	A'	0.9523
1337	7.478	0.811	A'	0.9523
1327	7.535	2.18	A'	0.9523
1315	7.604	0.0098	A'	0.9523
1312	7.623	0.584	A'	0.9523
1305	7.662	1.88	A'	0.9523
1303	7.674	2.5	A'	0.9523
1294	7.728	0.0097	A'	0.9523
1283	7.796	1.53	A'	0.9523
1263	7.919	5.95	A'	0.9523
1259	7.94	1.95	A'	0.9523
1243	8.047	8.19	A'	0.9523
1235	8.096	1.84	A'	0.9523
1230	8.128	1.52	A'	0.9523
1228	8.144	4.74	A'	0.9523
1214	8.235	0.334	A'	0.9523
1203	8.313	1.27	A'	0.9523
1188	8.417	0.182	A'	0.9523
1185	8.438	0.129	A'	0.9523
1184	8.446	4.81	A'	0.9523
1178	8.49	0.303	A'	0.9523
1169	8.557	0.0402	A'	0.9523
1154	8.664	1.96	A'	0.9523
1134	8.818	3.13	A'	0.9523
1129	8.86	0.225	A'	0.9523
1100	9.09	0.0367	A'	0.9523
1072	9.332	0.131	A'	0.9523
1060	9.43	2.23	A'	0.9563
1056	9.47	2.9	A'	0.9563
1048	9.545	1.02	A'	0.9563
1029	9.718	5	A'	0.9563
1022	9.783	0.497	A'	0.9563
1002	9.984	1.25	A'	0.9563
986	10.14	0.101	A"	0.9563
982.7	10.18	0.0052	A"	0.9563
978.7	10.22	0.0029	A"	0.9563
968.1	10.33	0.782	A"	0.9563
956.8	10.45	0.0157	A"	0.9563
947	10.56	0.283	A"	0.9563
939.8	10.64	3.68	A"	0.9563
937.8	10.66	0.537	A"	0.9563
931	10.74	0.884	A'	0.9563
930.6	10.75	0.0109	A"	0.9563
901.2	11.1	0.545	A'	0.9563
882.4	11.33	14.8	A"	0.9563
868.1	11.52	0.289	A'	0.9563
865.1	11.56	13.9	A"	0.9563
863.4	11.58	3.63	A"	0.9563
860.1	11.63	3.75	A"	0.9563
858.9	11.64	16.8	A'	0.9563
850.7	11.76	7.06	A"	0.9563
824.6	12.13	18	A"	0.9563
822	12.16	0.701	A'	0.9563
816.6	12.25	24.7	A"	0.9563
797.5	12.54	39.2	A"	0.9563
785.9	12.73	0.0058	A'	0.9563
781.3	12.8	0.157	A"	0.9563
767.1	13.04	5.38	A"	0.9563
760.1	13.16	12.1	A"	0.9563
754.9	13.25	72.2	A"	0.9563
747.5	13.38	44.9	A"	0.9563
741.3	13.49	0.115	A'	0.9563
733	13.64	0.205	A"	0.9563
715.5	13.98	25.4	A"	0.9563
715.1	13.98	4.77	A'	0.9563
700	14.29	0.353	A"	0.9563
697.8	14.33	0.327	A'	0.9563
676.8	14.77	9.18	A'	0.9563
675.5	14.8	0.0426	A"	0.9563
649.3	15.4	0.831	A'	0.9563
627.6	15.93	3.25	A'	0.9563
614.6	16.27	0.346	A"	0.9563
607.5	16.46	9.5	A'	0.9563
587.3	17.03	0.391	A"	0.9563
583.4	17.14	0.586	A'	0.9563
573.4	17.44	0.874	A'	0.9563
555.5	18	0.0006	A"	0.9563
547.2	18.28	5.29	A"	0.9563
545.2	18.34	11.5	A'	0.9563
531	18.83	0.0106	A'	0.9563
524.5	19.06	0.441	A"	0.9563
511.9	19.53	0.136	A"	0.9563
492.3	20.31	10.9	A'	0.9563
479.3	20.86	2.35	A'	0.9563
459.7	21.75	0.213	A"	0.9563
452.8	22.09	0.0639	A"	0.9563
450	22.22	1.05	A'	0.9563
424.3	23.57	5.23	A"	0.9563
412.1	24.27	2.75	A"	0.9563
404.1	24.74	0.224	A'	0.9563
400.8	24.95	1.07	A'	0.9563
394.8	25.33	0.45	A"	0.9563
359.2	27.84	2.11	A'	0.9563
349.5	28.61	0.151	A"	0.9563
292.4	34.2	2.02	A"	0.9563
279.6	35.77	0.0973	A'	0.9563
275.1	36.35	0.0213	A"	0.9563
266.2	37.57	0.0729	A'	0.9563
250	39.99	1.96	A"	0.9563
198	50.5	0.68	A"	0.9563
176.8	56.57	0.561	A"	0.9563
176.4	56.68	0.144	A'	0.9563
163.4	61.2	0.0515	A'	0.9563
141	70.93	0.0653	A"	0.9563
110.6	90.41	0.753	A"	0.9563
85.83	116.5	0.274	A"	0.9563
78.43	127.5	0.0897	A"	0.9563
68.12	146.8	0.0863	A'	0.9563
48.69	205.4	0.0076	A"	0.9563
42.36	236.1	0.069	A"	0.9563
23.27	429.7	0.0513	A"	0.9563
15.6	640.9	0.0147	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