NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3107	3.218	0.508	A'	0.9597
3096	3.23	0.393	A'	0.9597
3096	3.23	2.15	A'	0.9597
3095	3.231	1.73	A'	0.9597
3093	3.233	2.85	A'	0.9597
3091	3.235	0.306	A'	0.9597
3090	3.237	8.13	A'	0.9597
3089	3.237	5.39	A'	0.9597
3085	3.242	0.358	A'	0.9597
3082	3.244	0.0626	A'	0.9597
3081	3.245	0.181	A'	0.9597
3080	3.247	0.347	A'	0.9597
3078	3.249	0.336	A'	0.9597
3076	3.251	0.449	A'	0.9597
3076	3.251	0.291	A'	0.9597
3075	3.252	0.359	A'	0.9597
3074	3.253	1.34	A'	0.9597
3071	3.256	1.46	A'	0.9597
1637	6.108	3.99	A'	0.9691
1634	6.122	203	A'	0.9691
1619	6.177	127	A'	0.9691
1617	6.183	0.758	A'	0.9691
1610	6.211	67.2	A'	0.9691
1607	6.224	12.5	A'	0.9691
1604	6.233	12	A'	0.9691
1602	6.243	12	A'	0.9691
1592	6.282	10.8	A'	0.9691
1586	6.304	12.3	A'	0.9691
1584	6.315	1.96	A'	0.9691
1572	6.363	6.25	A'	0.9691
1565	6.388	4.59	A'	0.9691
1559	6.414	9.56	A'	0.9691
1519	6.583	12.2	A'	0.9691
1514	6.606	49.9	A'	0.9691
1506	6.638	41.3	A'	0.9691
1498	6.674	19	A'	0.9691
1494	6.695	20.6	A'	0.9691
1489	6.714	2.88	A'	0.9691
1480	6.756	5.62	A'	0.9691
1473	6.788	5.28	A'	0.9691
1470	6.801	1.79	A'	0.9691
1463	6.835	1.71	A'	0.9691
1459	6.854	12.4	A'	0.9691
1454	6.878	9.06	A'	0.9691
1449	6.9	10.8	A'	0.9691
1432	6.984	2.33	A'	0.9691
1425	7.019	7.15	A'	0.9691
1417	7.055	16.4	A'	0.9691
1416	7.061	18.3	A'	0.9691
1412	7.081	0.582	A'	0.9691
1409	7.097	3.56	A'	0.9691
1404	7.125	3.42	A'	0.9691
1401	7.137	4.28	A'	0.9691
1397	7.157	13	A'	0.9691
1395	7.171	51.6	A'	0.9691
1388	7.204	10.2	A'	0.9691
1387	7.209	1.59	A'	0.9691
1374	7.277	15	A'	0.9691
1373	7.282	0.175	A'	0.9691
1367	7.314	31.7	A'	0.9691
1363	7.336	3.86	A'	0.9691
1342	7.45	4.29	A'	0.9691
1337	7.477	14.2	A'	0.9691
1326	7.543	0.832	A'	0.9691
1319	7.582	7.98	A'	0.9691
1315	7.607	0.893	A'	0.9691
1304	7.669	31.9	A'	0.9691
1296	7.718	3.24	A'	0.9691
1294	7.727	9.36	A'	0.9691
1290	7.754	27.8	A'	0.9691
1287	7.768	5.81	A'	0.9691
1276	7.835	31.1	A'	0.9691
1271	7.869	1.81	A'	0.9691
1268	7.884	10.7	A'	0.9691
1256	7.96	21.6	A'	0.9691
1239	8.072	3.36	A'	0.9691
1228	8.145	13.6	A'	0.9691
1224	8.173	2.08	A'	0.9691
1208	8.279	1.52	A'	0.9691
1201	8.327	0.645	A'	0.9691
1193	8.379	0.22	A'	0.9691
1191	8.394	5.34	A'	0.9691
1181	8.467	0.843	A'	0.9691
1179	8.481	11.2	A'	0.9691
1168	8.558	18.1	A'	0.9691
1166	8.577	14.4	A'	0.9691
1159	8.632	4	A'	0.9691
1151	8.687	0.139	A'	0.9691
1147	8.715	3.98	A'	0.9691
1124	8.893	0.368	A'	0.9691
1113	8.984	0.167	A'	0.9691
1110	9.012	0.759	A'	0.9691
1098	9.111	0.675	A'	0.9691
1087	9.2	0.464	A'	0.9691
1040	9.619	2.81	A'	0.9794
1032	9.69	1.8	A'	0.9794
1001	9.995	9.12	A'	0.9794
996.3	10.04	0.105	A'	0.9794
991.3	10.09	5.85	A'	0.9794
988.5	10.12	0.249	A"	0.9794
987.3	10.13	8.76	A'	0.9794
985.8	10.14	0.0073	A"	0.9794
984.6	10.16	0.0719	A"	0.9794
983.6	10.17	0.625	A'	0.9794
982.6	10.18	0.229	A"	0.9794
981.2	10.19	0.181	A"	0.9794
979.6	10.21	0.0069	A"	0.9794
930.7	10.75	77.2	A"	0.9794
916.9	10.91	63.4	A"	0.9794
911.4	10.97	51.2	A"	0.9794
906.6	11.03	2.51	A"	0.9794
900.7	11.1	6.55	A"	0.9794
890.3	11.23	3.83	A"	0.9794
879.6	11.37	0.0116	A'	0.9794
860.1	11.63	0.004	A'	0.9794
836.8	11.95	0.0762	A"	0.9794
836.4	11.96	6.89	A'	0.9794
833.1	12	5.54	A'	0.9794
830.7	12.04	0.968	A'	0.9794
828.8	12.07	0.507	A'	0.9794
827.9	12.08	0.14	A"	0.9794
824.2	12.13	0.0939	A"	0.9794
822.3	12.16	0.052	A'	0.9794
814.8	12.27	1.01	A'	0.9794
808	12.38	0.0662	A"	0.9794
805.9	12.41	2.74	A"	0.9794
796.8	12.55	48	A"	0.9794
755.1	13.24	0.0293	A"	0.9794
752.8	13.28	0.0484	A'	0.9794
751.4	13.31	0.111	A'	0.9794
749	13.35	0.0045	A"	0.9794
748.1	13.37	0.28	A'	0.9794
747.3	13.38	0.0004	A"	0.9794
744.3	13.44	0.0001	A"	0.9794
740.9	13.5	0.0177	A"	0.9794
737.6	13.56	0.171	A"	0.9794
710.4	14.08	15.6	A"	0.9794
709.7	14.09	0.0617	A'	0.9794
687.2	14.55	0.0356	A"	0.9794
684.6	14.61	0.768	A"	0.9794
671	14.9	0.115	A"	0.9794
655.7	15.25	0.0002	A"	0.9794
649.4	15.4	1.18	A'	0.9794
648.8	15.41	0.898	A'	0.9794
647	15.46	0.506	A'	0.9794
645.5	15.49	1.28	A'	0.9794
623.9	16.03	0.366	A'	0.9794
619	16.15	0.136	A"	0.9794
618.5	16.17	0.0355	A'	0.9794
615.2	16.26	0.0329	A'	0.9794
615.1	16.26	0.226	A"	0.9794
608.9	16.42	0.0625	A"	0.9794
605	16.53	0.0147	A"	0.9794
593.6	16.85	0.395	A'	0.9794
592	16.89	0.169	A"	0.9794
591.8	16.9	0.165	A'	0.9794
583.6	17.14	0.0016	A"	0.9794
572.5	17.47	0.0899	A"	0.9794
566.7	17.65	0.0632	A"	0.9794
566.3	17.66	4.91	A'	0.9794
564.3	17.72	11	A"	0.9794
563.6	17.74	4.62	A'	0.9794
558.9	17.89	2.33	A"	0.9794
551	18.15	7.55	A"	0.9794
531.9	18.8	0.49	A'	0.9794
530.6	18.85	0.33	A'	0.9794
529.1	18.9	0.0963	A"	0.9794
525.4	19.03	0.0929	A"	0.9794
500.3	19.99	4.27	A'	0.9794
497.7	20.09	1.92	A'	0.9794
489.1	20.44	0.398	A'	0.9794
483	20.7	0.0825	A'	0.9794
465.6	21.48	0.374	A'	0.9794
463.6	21.57	0.148	A'	0.9794
448.7	22.29	0.0468	A"	0.9794
435.9	22.94	0.188	A"	0.9794
430.3	23.24	0.0014	A"	0.9794
391.8	25.52	0.0164	A"	0.9794
388.2	25.76	0	A"	0.9794
386.4	25.88	0.214	A'	0.9794
381.8	26.19	0.0374	A"	0.9794
373.6	26.77	0.0085	A'	0.9794
372.6	26.84	0	A"	0.9794
372.3	26.86	0.164	A'	0.9794
371.6	26.91	0.0056	A"	0.9794
341.2	29.3	0.0009	A"	0.9794
339.4	29.46	0.48	A'	0.9794
336.5	29.71	0.0069	A"	0.9794
325	30.77	0.0177	A'	0.9794
293.2	34.11	0.0241	A"	0.9794
290.7	34.4	0.159	A"	0.9794
281.3	35.55	0.995	A"	0.9794
266.9	37.46	2.49	A'	0.9794
265.4	37.68	2.14	A'	0.9794
250.8	39.87	0.0969	A'	0.9794
249	40.15	0.338	A'	0.9794
238.8	41.87	0.0007	A"	0.9794
232.3	43.05	1.15	A"	0.9794
228	43.85	5.04	A"	0.9794
206.7	48.38	0.175	A"	0.9794
205.8	48.58	0	A"	0.9794
139.1	71.87	0.0148	A"	0.9794
137.1	72.92	0.0006	A"	0.9794
134.2	74.53	0.009	A"	0.9794
128.1	78.06	0.0044	A"	0.9794
95.05	105.2	0.0612	A"	0.9794
70.03	142.8	0.0528	A"	0.9794
59.51	168	5.23	A"	0.9794
36.67	272.7	0.0076	A"	0.9794
35.8	279.4	0.0883	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