NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3149	3.175	31.2	A₁	0.9595
3147	3.177	24.6	B₂	0.9595
3133	3.192	12.1	A₁	0.9595
3133	3.192	71.5	B₂	0.9595
3131	3.194	61	A₁	0.9595
3130	3.195	14.3	B₂	0.9595
3127	3.198	6.64	A₁	0.9595
3121	3.204	84.2	A₁	0.9595
3115	3.21	0.47	A₁	0.9595
3115	3.21	0.243	B₂	0.9595
3111	3.214	0.022	B₂	0.9595
3109	3.216	0.691	A₁	0.9595
3106	3.22	0.001	B₂	0.9595
3104	3.222	5.61	B₂	0.9595
3103	3.223	0.693	A₁	0.9595
3102	3.224	2.57	B₂	0.9595
3098	3.227	9.87	A₁	0.9595
3097	3.229	19	B₂	0.9595
3084	3.242	51.3	A₁	0.9595
3084	3.243	8.81	A₁	0.9595
3084	3.243	31.2	B₂	0.9595
3083	3.244	16.6	B₂	0.9595
3081	3.246	16.8	A₁	0.9595
3080	3.247	3.9	B₂	0.9595
3070	3.257	0.289	A₁	0.9595
3070	3.258	0.104	B₂	0.9595
1590	6.29	0.004	B₂	0.9523
1580	6.331	207	A₁	0.9523
1577	6.341	17.6	B₂	0.9523
1573	6.357	10.6	B₂	0.9523
1573	6.358	28.7	A₁	0.9523
1568	6.377	197	A₁	0.9523
1561	6.404	193	A₁	0.9523
1559	6.413	52.8	B₂	0.9523
1558	6.418	5.35	B₂	0.9523
1553	6.441	190	A₁	0.9523
1551	6.449	61.6	B₂	0.9523
1547	6.464	84.6	A₁	0.9523
1542	6.484	340	A₁	0.9523
1534	6.517	221	B₂	0.9523
1529	6.54	10.8	B₂	0.9523
1519	6.584	13.8	A₁	0.9523
1516	6.598	3.9	B₂	0.9523
1512	6.615	20.1	A₁	0.9523
1497	6.68	480	A₁	0.9523
1489	6.717	77.7	B₂	0.9523
1483	6.742	13	B₂	0.9523
1481	6.752	4.42	A₁	0.9523
1476	6.775	0.161	B₂	0.9523
1469	6.805	1.34	A₁	0.9523
1460	6.852	0.572	B₂	0.9523
1458	6.86	11.5	A₁	0.9523
1450	6.898	2.96	B₂	0.9523
1443	6.93	25.8	B₂	0.9523
1438	6.954	30.5	A₁	0.9523
1436	6.964	311	A₁	0.9523
1429	6.997	1.83	A₁	0.9523
1425	7.02	4.41	B₂	0.9523
1422	7.031	19	B₂	0.9523
1411	7.088	64.6	A₁	0.9523
1398	7.152	17.7	B₂	0.9523
1385	7.219	3.54	A₁	0.9523
1380	7.247	3.77	B₂	0.9523
1371	7.294	0.0042	A₁	0.9523
1368	7.31	298	A₁	0.9523
1366	7.321	9.7	B₂	0.9523
1352	7.395	29.2	A₁	0.9523
1351	7.404	33.2	B₂	0.9523
1343	7.446	145	A₁	0.9523
1333	7.5	7.11	A₁	0.9523
1332	7.509	10.5	B₂	0.9523
1329	7.524	185	A₁	0.9523
1325	7.545	23.9	B₂	0.9523
1319	7.58	18.3	B₂	0.9523
1317	7.591	21.5	A₁	0.9523
1317	7.594	10.1	B₂	0.9523
1315	7.605	17.5	A₁	0.9523
1311	7.63	121	A₁	0.9523
1308	7.643	13.1	B₂	0.9523
1302	7.679	536	A₁	0.9523
1294	7.727	50.5	A₁	0.9523
1294	7.729	34.3	B₂	0.9523
1282	7.802	669	A₁	0.9523
1275	7.846	94.6	B₂	0.9523
1269	7.878	570	A₁	0.9523
1267	7.893	370	B₂	0.9523
1253	7.979	52.6	A₁	0.9523
1245	8.031	19.4	A₁	0.9523
1241	8.057	132	A₁	0.9523
1241	8.061	13.5	B₂	0.9523
1236	8.091	0.0532	A₁	0.9523
1234	8.101	8.78	A₁	0.9523
1232	8.116	70.1	B₂	0.9523
1223	8.179	445	A₁	0.9523
1219	8.201	138	B₂	0.9523
1216	8.22	0.343	A₁	0.9523
1211	8.256	50.2	B₂	0.9523
1191	8.399	1.59	A₁	0.9523
1187	8.428	2.66	B₂	0.9523
1179	8.481	2.04	B₂	0.9523
1175	8.511	18.5	A₁	0.9523
1171	8.538	3.41	B₂	0.9523
1165	8.585	94.5	B₂	0.9523
1149	8.705	0.402	B₂	0.9523
1135	8.807	52.2	A₁	0.9523
1131	8.839	0.287	B₂	0.9523
1114	8.975	57	A₁	0.9523
1104	9.057	12.9	B₂	0.9523
1101	9.08	0.313	A₁	0.9523
1099	9.103	4.34	A₁	0.9523
1092	9.162	21	B₂	0.9523
1086	9.207	0.16	A₁	0.9523
1072	9.333	10.8	A₁	0.9523
1071	9.338	11.7	B₂	0.9523
1063	9.412	9.65	A₁	0.9563
1056	9.466	82.5	B₂	0.9563
1050	9.525	35.7	B₂	0.9563
1031	9.697	4.4	A₁	0.9563
1009	9.91	0.0682	B₂	0.9563
1000	10	12.5	B₂	0.9563
994.3	10.06	0.0675	B₁	0.9563
992.9	10.07	24.1	A₁	0.9563
991.1	10.09	0.398	B₁	0.9563
990.9	10.09	0.416	B₂	0.9563
989.9	10.1	0	A₂	0.9563
987.8	10.12	0	A₂	0.9563
983.7	10.17	0.047	B₁	0.9563
981.6	10.19	0	A₂	0.9563
958.7	10.43	0	A₂	0.9563
956.6	10.45	0.0714	B₁	0.9563
946.4	10.57	1.44	B₁	0.9563
938.5	10.66	0	A₂	0.9563
937.3	10.67	41.9	A₁	0.9563
925.9	10.8	15.5	B₂	0.9563
907.5	11.02	0.0516	B₁	0.9563
903.3	11.07	0	A₂	0.9563
896.6	11.15	0.0319	B₁	0.9563
891.2	11.22	0	A₂	0.9563
884.5	11.31	29.1	A₁	0.9563
867.7	11.52	0	A₂	0.9563
863.6	11.58	0	A₂	0.9563
861.5	11.61	7.21	B₁	0.9563
860.3	11.62	0.241	A₁	0.9563
849.4	11.77	22.8	B₂	0.9563
847.1	11.8	25.4	B₁	0.9563
835.2	11.97	0	A₂	0.9563
828.1	12.08	0.236	A₁	0.9563
820.3	12.19	8.13	B₁	0.9563
820	12.2	31.1	B₂	0.9563
820	12.2	0	A₂	0.9563
815.9	12.26	0.789	B₂	0.9563
808	12.38	25.1	B₁	0.9563
800	12.5	0	A₂	0.9563
786.8	12.71	2.55	B₂	0.9563
783.9	12.76	25.5	A₁	0.9563
783.8	12.76	170	B₁	0.9563
775.7	12.89	0	A₂	0.9563
767.1	13.04	0	A₂	0.9563
764	13.09	0	A₂	0.9563
758.8	13.18	115	B₁	0.9563
755.9	13.23	0	A₂	0.9563
745.2	13.42	7.06	B₁	0.9563
744.1	13.44	49.8	A₁	0.9563
742.1	13.48	0.801	B₁	0.9563
735.3	13.6	0	A₂	0.9563
727.4	13.75	14.6	B₁	0.9563
714	14.01	0	A₂	0.9563
711.6	14.05	19.3	B₁	0.9563
710.5	14.07	9.66	A₁	0.9563
706.6	14.15	34.5	A₁	0.9563
702.5	14.23	0.392	B₂	0.9563
693.8	14.41	0	A₂	0.9563
693.3	14.42	29	B₂	0.9563
676.2	14.79	0	A₂	0.9563
661.6	15.12	0	A₂	0.9563
661.5	15.12	3.38	B₂	0.9563
657.9	15.2	0.416	A₁	0.9563
650.9	15.36	0	A₂	0.9563
650.8	15.37	3.73	B₁	0.9563
640.6	15.61	11.5	B₂	0.9563
630	15.87	1.67	B₂	0.9563
625.2	16	0.491	B₂	0.9563
624.1	16.02	0.966	A₁	0.9563
624	16.03	0	A₂	0.9563
619.3	16.15	0.244	B₁	0.9563
615.5	16.25	1.12	B₂	0.9563
598.2	16.72	15	B₂	0.9563
597.9	16.73	3.89	A₁	0.9563
594.9	16.81	0.411	B₁	0.9563
568.4	17.59	0.136	A₁	0.9563
557.9	17.92	5.31	B₂	0.9563
557.8	17.93	0	A₂	0.9563
548.8	18.22	0	A₂	0.9563
548	18.25	0.0135	A₁	0.9563
545.1	18.34	0.266	B₁	0.9563
538.7	18.56	0	A₂	0.9563
537	18.62	3.85	B₁	0.9563
530.8	18.84	0.172	B₂	0.9563
526.1	19.01	0.381	B₁	0.9563
515.6	19.4	0	A₂	0.9563
514.2	19.45	0.0067	B₂	0.9563
500	20	15.9	A₁	0.9563
486.1	20.57	0.338	B₂	0.9563
478.7	20.89	0.0811	B₁	0.9563
466.7	21.43	0	A₂	0.9563
453.8	22.04	0.357	B₁	0.9563
444.8	22.48	0.676	A₁	0.9563
441.2	22.67	0	A₂	0.9563
440.5	22.7	2.6	B₂	0.9563
437.6	22.85	2.58	B₁	0.9563
430.3	23.24	0.522	A₁	0.9563
413	24.21	1.04	B₁	0.9563
403.9	24.76	10.8	A₁	0.9563
392.4	25.49	0.483	B₁	0.9563
391.7	25.53	0.546	B₂	0.9563
379.6	26.35	0	A₂	0.9563
369	27.1	0.122	B₁	0.9563
352.6	28.36	7.21	A₁	0.9563
351	28.49	0	A₂	0.9563
345.2	28.97	1.78	A₁	0.9563
335.9	29.77	0.97	B₂	0.9563
304.6	32.83	0	A₂	0.9563
299.5	33.39	0.685	B₁	0.9563
296.6	33.72	8.6	A₁	0.9563
287.9	34.74	0	A₂	0.9563
281.5	35.52	2.81	B₂	0.9563
272.4	36.72	3.62	B₁	0.9563
271.9	36.77	0.0017	A₁	0.9563
264.6	37.8	0	A₂	0.9563
263.5	37.95	4.24	A₁	0.9563
262.5	38.1	0.319	B₂	0.9563
239	41.84	0.239	B₁	0.9563
193.6	51.65	0.0379	B₁	0.9563
193.5	51.67	0	A₂	0.9563
156.5	63.92	6.47	B₂	0.9563
145.9	68.53	0.562	A₁	0.9563
144.3	69.32	0	A₂	0.9563
139.2	71.86	0.796	B₁	0.9563
129.1	77.48	0	A₂	0.9563
113.7	87.91	0.163	B₁	0.9563
109.4	91.42	0	A₂	0.9563
105.9	94.4	0.0012	B₁	0.9563
79.61	125.6	3.7	B₁	0.9563
74.23	134.7	1.36	B₁	0.9563
70.39	142.1	0	A₂	0.9563
61.04	163.8	0.329	B₂	0.9563
38.69	258.5	0.013	B₁	0.9563
28.76	347.8	0	A₂	0.9563
15.53	643.9	0.106	B₁	0.9563
9.944	1006	0	A₂	0.9563
6.338	1578	0.0007	B₁	0.9563
6.293	1589	0	A₂	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