NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3153	3.171	0.018	A₁	0.9595
3153	3.172	124	B₁	0.9595
3151	3.173	32.7	B₂	0.9595
3151	3.174	0	A₂	0.9595
3123	3.202	0.101	A₁	0.9595
3123	3.202	199	B₁	0.9595
3118	3.207	0.0229	A₁	0.9595
3118	3.207	7.85	B₂	0.9595
3113	3.213	3.74	B₁	0.9595
3112	3.213	0	A₂	0.9595
3106	3.219	28.2	B₂	0.9595
3106	3.22	0	A₂	0.9595
3102	3.223	0.0051	A₁	0.9595
3102	3.224	64.5	B₁	0.9595
3100	3.226	30.6	B₂	0.9595
3100	3.226	0	A₂	0.9595
3088	3.239	0.0595	A₁	0.9595
3088	3.239	100	B₁	0.9595
3086	3.24	13.1	B₂	0.9595
3086	3.241	0	A₂	0.9595
3085	3.241	0.0203	A₁	0.9595
3085	3.242	16.4	B₂	0.9595
3074	3.253	0.0046	A₁	0.9595
3074	3.253	0.16	B₁	0.9595
3074	3.253	0	A₂	0.9595
3074	3.253	0.0302	B₂	0.9595
1585	6.308	10.8	B₂	0.9523
1584	6.311	0	A₂	0.9523
1577	6.34	0.265	A₁	0.9523
1572	6.36	1.67e+3	B₁	0.9523
1560	6.411	14.1	B₂	0.9523
1555	6.43	0	A₂	0.9523
1552	6.442	0.401	A₁	0.9523
1542	6.485	0.527	B₂	0.9523
1541	6.487	0.0335	A₁	0.9523
1541	6.488	208	B₁	0.9523
1538	6.503	0	A₂	0.9523
1532	6.529	619	B₁	0.9523
1508	6.632	0.0053	A₁	0.9523
1500	6.668	6.62	B₂	0.9523
1497	6.682	1.28e+3	B₁	0.9523
1487	6.725	0.313	A₁	0.9523
1485	6.735	0	A₂	0.9523
1479	6.761	0	A₂	0.9523
1477	6.77	28.4	B₂	0.9523
1463	6.835	65.6	B₁	0.9523
1456	6.87	7.28	B₂	0.9523
1448	6.906	0	A₂	0.9523
1445	6.922	15.1	B₁	0.9523
1443	6.929	0.046	A₁	0.9523
1435	6.969	0	A₂	0.9523
1435	6.971	50.7	B₂	0.9523
1433	6.978	0.0715	A₁	0.9523
1427	7.008	40.9	B₁	0.9523
1419	7.047	1.55e+3	B₁	0.9523
1391	7.188	0	A₂	0.9523
1390	7.195	0.0074	A₁	0.9523
1361	7.348	113	B₂	0.9523
1341	7.456	15.1	B₁	0.9523
1339	7.466	0.0356	A₁	0.9523
1332	7.51	0	A₂	0.9523
1326	7.54	0.0371	A₁	0.9523
1314	7.608	61.6	B₁	0.9523
1314	7.609	0.0154	A₁	0.9523
1314	7.61	0	A₂	0.9523
1310	7.633	25.3	B₂	0.9523
1306	7.657	1.32	B₂	0.9523
1303	7.673	1.23e+3	B₁	0.9523
1299	7.7	3.08e+3	B₁	0.9523
1290	7.752	0	A₂	0.9523
1288	7.764	0	A₂	0.9523
1286	7.778	0.0441	A₁	0.9523
1271	7.868	483	B₁	0.9523
1269	7.881	21	B₂	0.9523
1249	8.004	0.183	A₁	0.9523
1241	8.06	0.0282	A₁	0.9523
1240	8.066	33	B₁	0.9523
1237	8.086	994	B₁	0.9523
1230	8.13	0.907	A₁	0.9523
1226	8.154	24.5	B₂	0.9523
1221	8.193	0	A₂	0.9523
1206	8.294	14.6	B₂	0.9523
1202	8.321	0	A₂	0.9523
1201	8.324	129	B₁	0.9523
1192	8.392	0.0004	A₁	0.9523
1190	8.404	2.63	B₁	0.9523
1183	8.453	0	A₂	0.9523
1177	8.493	15.9	B₂	0.9523
1149	8.706	0	A₂	0.9523
1132	8.836	3.81	B₂	0.9523
1126	8.88	0	A₂	0.9523
1118	8.946	2.69	B₂	0.9523
1103	9.064	0.0268	A₁	0.9523
1100	9.088	3.84	B₁	0.9523
1100	9.091	0.0373	A₁	0.9523
1084	9.225	0	A₂	0.9523
1079	9.265	224	B₁	0.9523
1062	9.415	79.9	B₁	0.9563
1061	9.421	0.0055	A₁	0.9563
1054	9.483	0.0207	A₁	0.9563
1054	9.492	4.2	B₂	0.9563
1052	9.506	0	A₂	0.9563
1024	9.766	89.5	B₁	0.9563
1009	9.906	0.587	B₂	0.9563
997.2	10.03	0.258	A₁	0.9563
997.2	10.03	0.0015	B₁	0.9563
995.6	10.04	0.0007	A₁	0.9563
994.6	10.05	0	A₂	0.9563
993	10.07	0.0001	B₂	0.9563
993	10.07	0	A₂	0.9563
990.9	10.09	0.228	B₂	0.9563
983.3	10.17	0.229	B₂	0.9563
982.1	10.18	0.0595	A₁	0.9563
981.2	10.19	14	B₂	0.9563
949.4	10.53	0	B₁	0.9563
949.3	10.53	2.88	A₁	0.9563
941.6	10.62	0	A₂	0.9563
941.5	10.62	0.0003	B₂	0.9563
910.6	10.98	0	A₂	0.9563
904.7	11.05	0	A₂	0.9563
902	11.09	0.0727	B₁	0.9563
868.3	11.52	0.0687	B₂	0.9563
866.8	11.54	0	A₂	0.9563
865.7	11.55	0.0311	B₂	0.9563
863.7	11.58	16.2	A₁	0.9563
862.6	11.59	0.0176	B₁	0.9563
861.7	11.6	0	A₂	0.9563
850.2	11.76	44.9	A₁	0.9563
849.2	11.78	0.564	B₁	0.9563
830	12.05	88	B₁	0.9563
819.4	12.2	0.351	B₂	0.9563
817	12.24	15.8	B₂	0.9563
796.6	12.55	5.38	A₁	0.9563
793.8	12.6	49.3	A₁	0.9563
767.5	13.03	0.0082	A₁	0.9563
767.1	13.04	0.0095	B₂	0.9563
766.1	13.05	0	A₂	0.9563
765.1	13.07	449	B₁	0.9563
762.4	13.12	0	A₂	0.9563
760.3	13.15	0.148	B₁	0.9563
760.1	13.16	214	A₁	0.9563
759.4	13.17	0.0144	B₂	0.9563
737.6	13.56	0.0665	B₂	0.9563
719.9	13.89	0	A₂	0.9563
718.2	13.92	0	A₂	0.9563
709.2	14.1	0.0001	B₁	0.9563
709	14.1	35.1	A₁	0.9563
708.1	14.12	1.78	A₁	0.9563
703.7	14.21	158	B₁	0.9563
696.9	14.35	0.0669	B₂	0.9563
680.7	14.69	0	A₂	0.9563
680.5	14.69	23.2	A₁	0.9563
675.4	14.81	4.57	B₂	0.9563
664	15.06	0	A₂	0.9563
656.7	15.23	0.0002	B₂	0.9563
655.9	15.25	0.0136	A₁	0.9563
637.7	15.68	0.366	B₂	0.9563
633.3	15.79	0.312	B₁	0.9563
624.2	16.02	0	A₂	0.9563
621.4	16.09	0.0252	B₂	0.9563
617.8	16.19	0	A₂	0.9563
608.7	16.43	1.27	B₂	0.9563
604.3	16.55	0.0154	B₁	0.9563
553.3	18.07	0	A₂	0.9563
548.8	18.22	0	A₂	0.9563
547.1	18.28	0.0001	B₂	0.9563
539.6	18.53	4.15	A₁	0.9563
532.4	18.78	0.408	B₁	0.9563
528.2	18.93	0.0038	B₁	0.9563
527.4	18.96	0.0571	B₂	0.9563
526.7	18.99	0	A₂	0.9563
520.6	19.21	0.0309	A₁	0.9563
492.9	20.29	1.18	B₂	0.9563
488.9	20.45	0.635	A₁	0.9563
443	22.57	0	A₂	0.9563
443	22.57	0.0002	B₂	0.9563
432.9	23.1	0	A₂	0.9563
426.5	23.45	0.579	B₂	0.9563
425.3	23.51	4.51	A₁	0.9563
423.4	23.62	0.439	B₁	0.9563
414.9	24.1	0.0572	A₁	0.9563
413.2	24.2	0	A₂	0.9563
404.3	24.74	10.8	B₁	0.9563
403.4	24.79	0.0069	A₁	0.9563
401.2	24.93	54	B₁	0.9563
400.7	24.95	29.1	B₁	0.9563
389.1	25.7	0.0008	A₁	0.9563
381.2	26.23	2.75	A₁	0.9563
351.4	28.46	0.348	B₁	0.9563
322.4	31.02	0.0003	B₂	0.9563
298.7	33.48	5.02	B₁	0.9563
275.4	36.31	0.0004	A₁	0.9563
268.1	37.3	0	A₂	0.9563
264.4	37.82	0.0003	B₂	0.9563
227.1	44.02	22.3	B₁	0.9563
221.3	45.2	4.2	A₁	0.9563
220.5	45.35	0	A₂	0.9563
193.9	51.56	1.26	B₂	0.9563
190.2	52.59	0.151	B₁	0.9563
174.3	57.36	0	A₂	0.9563
140	71.41	0.0076	A₁	0.9563
135.3	73.93	0.0303	B₂	0.9563
130.2	76.79	0.201	A₁	0.9563
121.3	82.45	0.0339	B₁	0.9563
116.3	85.96	0	A₂	0.9563
105.7	94.62	0	A₂	0.9563
69.16	144.6	0.0035	B₂	0.9563
67.69	147.7	3.74	A₁	0.9563
65.62	152.4	0	A₂	0.9563
63.95	156.4	0	B₁	0.9563
54.58	183.2	0.0249	B₂	0.9563
38.92	257	0.163	A₁	0.9563
31.15	321	0.0002	B₁	0.9563
10.27	974.1	0.0002	B₂	0.9563
5.282	1893	0	A₂	0.9563
3.95	2532	0.009	A₁	0.9563

Vibrations

Note(s):

# b3lyp/4-31G freq guess=check geom=check int=grid=ultrafine
# pop=re gfprint

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