NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3089	3.237	40.6	A₁	0.9595
3089	3.238	17	B₂	0.9595
3086	3.241	13.7	A₁	0.9595
3086	3.241	73.4	B₂	0.9595
3085	3.241	38	A₁	0.9595
3085	3.241	4.81	B₂	0.9595
3074	3.253	3.46	A₁	0.9595
3071	3.256	2.14	B₂	0.9595
3071	3.257	3.79	A₁	0.9595
3069	3.259	0.332	B₂	0.9595
3069	3.259	1.17	A₁	0.9595
3068	3.259	2.21	A₁	0.9595
3068	3.26	8.96	B₂	0.9595
3066	3.261	0.161	A₁	0.9595
3066	3.261	6.78	B₂	0.9595
3065	3.263	7.62	A₁	0.9595
3065	3.263	3.92	B₂	0.9595
3064	3.264	2.65	A₁	0.9595
1611	6.208	7.56	A₁	0.9523
1606	6.228	117	B₂	0.9523
1601	6.244	95.6	A₁	0.9523
1592	6.28	0.213	B₂	0.9523
1587	6.3	45.2	A₁	0.9523
1584	6.312	1.6	B₂	0.9523
1582	6.321	3.32	B₂	0.9523
1581	6.326	0.633	A₁	0.9523
1566	6.385	0.0628	A₁	0.9523
1564	6.395	1.26	B₂	0.9523
1557	6.422	9.53	A₁	0.9523
1553	6.44	1.51	B₂	0.9523
1537	6.504	1.05	A₁	0.9523
1531	6.532	0.992	B₂	0.9523
1506	6.641	28.6	B₂	0.9523
1499	6.673	9.67	B₂	0.9523
1489	6.718	30.4	A₁	0.9523
1480	6.755	0.0749	A₁	0.9523
1469	6.808	0.191	B₂	0.9523
1467	6.816	5.35	A₁	0.9523
1460	6.851	0.0031	A₁	0.9523
1450	6.896	0.34	A₁	0.9523
1449	6.9	0.0522	B₂	0.9523
1447	6.912	17.4	A₁	0.9523
1445	6.922	4.67	B₂	0.9523
1439	6.951	0.349	B₂	0.9523
1436	6.965	3.28	A₁	0.9523
1416	7.062	4.07	B₂	0.9523
1412	7.084	0.194	A₁	0.9523
1410	7.093	0.137	B₂	0.9523
1401	7.136	2.68	B₂	0.9523
1400	7.145	0.395	A₁	0.9523
1392	7.185	2.81	A₁	0.9523
1391	7.188	0.869	B₂	0.9523
1388	7.202	0.837	B₂	0.9523
1384	7.224	2.37	A₁	0.9523
1382	7.238	6.54	B₂	0.9523
1381	7.24	4.2	A₁	0.9523
1380	7.245	12.1	B₂	0.9523
1362	7.341	0.876	A₁	0.9523
1361	7.349	0.382	B₂	0.9523
1349	7.415	18.5	B₂	0.9523
1340	7.46	11.9	A₁	0.9523
1340	7.465	6.75	B₂	0.9523
1339	7.466	24.9	A₁	0.9523
1329	7.522	23.7	B₂	0.9523
1323	7.557	0.324	A₁	0.9523
1307	7.648	0.082	A₁	0.9523
1306	7.655	5.44	B₂	0.9523
1291	7.748	55.4	B₂	0.9523
1283	7.791	15	A₁	0.9523
1276	7.838	0.265	A₁	0.9523
1274	7.852	8.78	B₂	0.9523
1273	7.853	16.5	A₁	0.9523
1265	7.908	0.569	B₂	0.9523
1264	7.909	1.06	A₁	0.9523
1255	7.97	0.607	A₁	0.9523
1252	7.99	0.0374	B₂	0.9523
1247	8.021	0.0055	B₂	0.9523
1230	8.128	0.111	A₁	0.9523
1212	8.249	0.0229	B₂	0.9523
1196	8.36	0.0018	A₁	0.9523
1191	8.396	2.07	B₂	0.9523
1188	8.419	4.55	A₁	0.9523
1187	8.424	2.09	B₂	0.9523
1186	8.431	0.0533	A₁	0.9523
1166	8.579	18.5	A₁	0.9523
1166	8.58	18.5	B₂	0.9523
1158	8.633	17.6	B₂	0.9523
1141	8.761	0.0791	B₂	0.9523
1136	8.803	0.195	A₁	0.9523
1115	8.966	0.609	A₁	0.9523
1101	9.086	0.0136	B₂	0.9523
1098	9.107	0.309	A₁	0.9523
1087	9.198	0.0015	B₂	0.9523
1085	9.22	0.208	B₂	0.9523
1022	9.789	3.24	B₂	0.9563
1020	9.807	1.56	A₁	0.9563
998.4	10.02	0.0743	A₁	0.9563
989.7	10.1	0.01	B₁	0.9563
987.7	10.12	0.0158	B₁	0.9563
987.7	10.12	0	A₂	0.9563
984.3	10.16	0.0047	B₁	0.9563
984.3	10.16	0	A₂	0.9563
982.1	10.18	0	A₂	0.9563
978.9	10.22	2.42	A₁	0.9563
978.1	10.22	0.0065	B₂	0.9563
976.8	10.24	4.74	B₂	0.9563
976.1	10.24	1.08	A₁	0.9563
923.3	10.83	213	B₁	0.9563
919.3	10.88	0.896	B₁	0.9563
917	10.9	0	A₂	0.9563
908.7	11	2.49	B₁	0.9563
905.4	11.04	0	A₂	0.9563
901.6	11.09	2.42	B₁	0.9563
887.3	11.27	0.0009	A₁	0.9563
868.2	11.52	0.944	B₁	0.9563
862.6	11.59	0.0011	B₂	0.9563
840.3	11.9	4.34	B₂	0.9563
839.1	11.92	7.14	A₁	0.9563
838.4	11.93	3.67	B₂	0.9563
835.1	11.97	0.257	A₁	0.9563
827	12.09	0	A₂	0.9563
818.2	12.22	0	A₂	0.9563
817.9	12.23	0.0956	B₁	0.9563
809.2	12.36	0.0108	B₂	0.9563
809.1	12.36	0.0059	A₁	0.9563
806.7	12.4	0	A₂	0.9563
804.4	12.43	0.0017	B₁	0.9563
799.6	12.51	0.0219	B₁	0.9563
798.7	12.52	0	A₂	0.9563
789.4	12.67	58.3	B₁	0.9563
782.2	12.78	0.47	B₁	0.9563
780.4	12.81	0	A₂	0.9563
778.1	12.85	0.219	B₁	0.9563
761.7	13.13	0	A₂	0.9563
756.1	13.23	0.0793	B₂	0.9563
747.8	13.37	0.0691	A₁	0.9563
747.5	13.38	0.0048	B₂	0.9563
733.1	13.64	0	A₂	0.9563
727.8	13.74	23.3	B₁	0.9563
722.8	13.83	0.986	B₁	0.9563
721	13.87	0.0028	A₁	0.9563
697.6	14.34	1.32	B₁	0.9563
697.2	14.34	0	A₂	0.9563
659.4	15.16	0.0329	B₂	0.9563
654.4	15.28	0.0675	A₁	0.9563
650.2	15.38	3.16	A₁	0.9563
650.2	15.38	3.4	B₂	0.9563
627.2	15.94	0.0019	A₁	0.9563
624.4	16.01	0.106	B₂	0.9563
623.9	16.03	0.0079	A₁	0.9563
620	16.13	0.187	B₁	0.9563
618.2	16.18	0	A₂	0.9563
615.4	16.25	0.986	B₁	0.9563
612.5	16.33	0.0024	B₁	0.9563
612.1	16.34	0	A₂	0.9563
597.9	16.73	0.085	B₂	0.9563
596.2	16.77	0.0104	A₁	0.9563
578.4	17.29	0	A₂	0.9563
575	17.39	0	A₂	0.9563
565	17.7	0	A₂	0.9563
564.9	17.7	5.66	B₁	0.9563
560.4	17.85	23.1	B₁	0.9563
554.3	18.04	0.406	B₂	0.9563
554.3	18.04	0.587	A₁	0.9563
536	18.66	0.0997	B₂	0.9563
533	18.76	0.0078	B₂	0.9563
533	18.76	0.0008	B₁	0.9563
532.3	18.79	0	A₂	0.9563
500.1	19.99	5.43	A₁	0.9563
500	20	5.22	B₂	0.9563
492.5	20.3	0.0261	B₂	0.9563
482.1	20.74	0.0406	A₁	0.9563
465.5	21.48	0.0096	B₂	0.9563
465.2	21.49	0.0792	A₁	0.9563
459.2	21.78	0.0504	B₁	0.9563
441.7	22.64	0.0164	B₁	0.9563
439.1	22.78	0	A₂	0.9563
389.1	25.7	0.0046	B₁	0.9563
387.6	25.8	0	A₂	0.9563
385.4	25.95	0.0476	A₁	0.9563
384.5	26.01	0.0022	B₁	0.9563
380.1	26.31	0	A₂	0.9563
372.5	26.85	0.0259	B₂	0.9563
372.5	26.85	0.0325	A₁	0.9563
365	27.4	0.022	B₁	0.9563
343.3	29.13	0	A₂	0.9563
342.8	29.17	0.0041	B₁	0.9563
340.5	29.37	0.964	B₂	0.9563
318.9	31.36	0.0005	A₁	0.9563
298.1	33.55	0	A₂	0.9563
289.2	34.57	1.59	B₁	0.9563
282	35.46	0	A₂	0.9563
265.6	37.65	2.9	B₂	0.9563
265.3	37.7	2.95	A₁	0.9563
250.7	39.89	0.0587	B₂	0.9563
250.1	39.98	0.278	A₁	0.9563
233.1	42.9	7.36	B₁	0.9563
229.7	43.54	0	A₂	0.9563
229.5	43.58	0.207	B₁	0.9563
211.6	47.25	0.0027	B₁	0.9563
210.8	47.44	0	A₂	0.9563
140.1	71.39	0.0019	B₁	0.9563
139.8	71.53	0	A₂	0.9563
131.7	75.93	0.0052	B₁	0.9563
130.6	76.56	0	A₂	0.9563
97.36	102.7	0.0006	B₁	0.9563
72.65	137.6	0	A₂	0.9563
59.68	167.6	3.35	B₁	0.9563
36.89	271.1	0.0087	B₁	0.9563
36.66	272.7	0	A₂	0.9563

Vibrations

Note(s):

# becke3lyp/4-31G freq guess=check geom=check

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