NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3125	3.2	2.49	A'	0.9597
3119	3.206	2.39	A'	0.9597
3106	3.22	0.571	A'	0.9597
3106	3.22	0.992	A'	0.9597
3105	3.221	3.11	A'	0.9597
3096	3.23	0.652	A'	0.9597
3096	3.23	0.404	A'	0.9597
3095	3.231	0.336	A'	0.9597
3093	3.233	1.01	A'	0.9597
3087	3.239	1.02	A'	0.9597
3083	3.243	1.66	A'	0.9597
3083	3.244	3.45	A'	0.9597
3082	3.245	0.414	A'	0.9597
3081	3.245	0.531	A'	0.9597
3080	3.246	1.87	A'	0.9597
3079	3.248	0.497	A'	0.9597
3078	3.248	0.717	A'	0.9597
3074	3.253	1.14	A'	0.9597
3074	3.254	0.298	A'	0.9597
3072	3.255	0.237	A'	0.9597
1596	6.264	165	A'	0.9691
1587	6.302	203	A'	0.9691
1572	6.36	47.3	A'	0.9691
1566	6.384	88.5	A'	0.9691
1561	6.407	24.3	A'	0.9691
1555	6.433	97.7	A'	0.9691
1542	6.484	527	A'	0.9691
1538	6.503	46.2	A'	0.9691
1531	6.532	312	A'	0.9691
1524	6.562	3.39	A'	0.9691
1517	6.59	34.8	A'	0.9691
1498	6.676	43.8	A'	0.9691
1492	6.704	28.2	A'	0.9691
1481	6.75	22.9	A'	0.9691
1479	6.761	81.5	A'	0.9691
1468	6.813	106	A'	0.9691
1443	6.932	99.3	A'	0.9691
1441	6.939	46.7	A'	0.9691
1434	6.974	14.1	A'	0.9691
1425	7.016	34.3	A'	0.9691
1424	7.02	3.63	A'	0.9691
1393	7.177	55.6	A'	0.9691
1379	7.25	65.9	A'	0.9691
1376	7.268	64.4	A'	0.9691
1368	7.31	113	A'	0.9691
1365	7.327	247	A'	0.9691
1348	7.421	558	A'	0.9691
1334	7.495	723	A'	0.9691
1330	7.518	774	A'	0.9691
1310	7.635	60	A'	0.9691
1295	7.723	74.2	A'	0.9691
1286	7.773	160	A'	0.9691
1282	7.799	120	A'	0.9691
1274	7.847	57.8	A'	0.9691
1270	7.874	85.9	A'	0.9691
1261	7.93	60.5	A'	0.9691
1257	7.957	47.4	A'	0.9691
1240	8.065	86	A'	0.9691
1225	8.162	361	A'	0.9691
1219	8.205	64.6	A'	0.9691
1208	8.279	53.4	A'	0.9691
1200	8.333	49.1	A'	0.9691
1190	8.402	35.9	A'	0.9691
1187	8.426	158	A'	0.9691
1180	8.475	31.4	A'	0.9691
1170	8.549	14.4	A'	0.9691
1168	8.565	20.7	A'	0.9691
1164	8.591	5.55	A'	0.9691
1129	8.855	25	A'	0.9691
1121	8.922	0.203	A'	0.9691
1102	9.078	31	A'	0.9691
1085	9.217	20	A'	0.9794
1039	9.624	17.3	A'	0.9794
1037	9.641	16.6	A'	0.9794
1007	9.935	0.0015	A"	0.9794
1005	9.947	0.0074	A"	0.9794
1001	9.994	8.37	A'	0.9794
984.9	10.15	0.0298	A"	0.9794
974.5	10.26	0.276	A"	0.9794
971	10.3	7.29	A"	0.9794
969.8	10.31	1.7	A"	0.9794
968.8	10.32	0.147	A'	0.9794
961.7	10.4	0.589	A"	0.9794
924.5	10.82	17.7	A"	0.9794
920.3	10.87	2.22	A'	0.9794
920	10.87	4.16	A"	0.9794
908.9	11	63.3	A"	0.9794
902	11.09	0.868	A"	0.9794
899.9	11.11	13.4	A"	0.9794
897.5	11.14	0.339	A'	0.9794
882.4	11.33	0.425	A'	0.9794
865.3	11.56	2.36	A"	0.9794
863.2	11.59	0.81	A"	0.9794
855.6	11.69	9.23	A"	0.9794
843.1	11.86	7.41	A'	0.9794
838.8	11.92	0.133	A'	0.9794
830.2	12.05	0.432	A"	0.9794
824.4	12.13	5.77	A"	0.9794
811.3	12.33	15.2	A"	0.9794
792.9	12.61	17.8	A'	0.9794
790.9	12.64	2.14	A'	0.9794
772.1	12.95	0.257	A"	0.9794
757.9	13.19	39.1	A"	0.9794
756.4	13.22	19.2	A"	0.9794
753.6	13.27	21.5	A"	0.9794
742.8	13.46	1.76	A'	0.9794
736.7	13.57	2.28	A"	0.9794
731.3	13.67	2.87	A"	0.9794
720.4	13.88	4.52	A'	0.9794
708.9	14.11	6.09	A"	0.9794
703.5	14.22	2.88	A'	0.9794
673	14.86	3.94	A'	0.9794
659.3	15.17	0.457	A"	0.9794
647.4	15.45	1.99	A'	0.9794
613	16.31	0.737	A'	0.9794
608.2	16.44	5.81	A'	0.9794
606.3	16.49	0.0014	A"	0.9794
590.3	16.94	2.98	A'	0.9794
560.7	17.83	0.0105	A"	0.9794
556.2	17.98	8.97	A'	0.9794
534.6	18.71	3.11	A'	0.9794
515.8	19.39	32.7	A'	0.9794
515	19.42	0.0468	A"	0.9794
511.7	19.54	0.624	A"	0.9794
507.3	19.71	0.0027	A"	0.9794
490.5	20.39	26.1	A'	0.9794
479.7	20.85	3.05	A'	0.9794
467.7	21.38	2.52	A"	0.9794
445.9	22.43	3.59	A'	0.9794
439.3	22.76	11.6	A"	0.9794
432.7	23.11	12.9	A"	0.9794
423.3	23.63	1.13	A"	0.9794
413.6	24.18	2.75	A'	0.9794
399.1	25.06	4.99	A"	0.9794
393	25.45	10.1	A'	0.9794
388.1	25.76	0.0495	A"	0.9794
331.1	30.2	1.52	A'	0.9794
328.3	30.46	2.52	A"	0.9794
309.2	32.34	0.0378	A"	0.9794
288.5	34.66	7.53	A'	0.9794
269.4	37.12	0.0009	A"	0.9794
247.6	40.39	0.439	A"	0.9794
246.5	40.57	0.163	A'	0.9794
221	45.24	0.0102	A"	0.9794
210.4	47.53	0.304	A"	0.9794
187.2	53.43	1.43	A'	0.9794
157.3	63.57	0.252	A"	0.9794
131.2	76.22	1.48	A"	0.9794
122.5	81.6	0.0496	A'	0.9794
97.63	102.4	0.326	A"	0.9794
94.22	106.1	0.977	A"	0.9794
63.73	156.9	1.05	A"	0.9794
55.55	180	0.222	A'	0.9794
51.92	192.6	0.13	A"	0.9794
26.76	373.7	0.239	A"	0.9794
15.61	640.7	0.504	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