NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3134	3.191	38.49	A	0.9595
3133	3.192	42.68	B	0.9595
3129	3.196	21.68	A	0.9595
3108	3.218	113.8	B	0.9595
3108	3.218	53.89	A	0.9595
3101	3.224	21.44	A	0.9595
3101	3.224	186.9	B	0.9595
3095	3.231	1.009	A	0.9595
3094	3.232	3.664	B	0.9595
3093	3.233	2.354	B	0.9595
3090	3.237	7.308	A	0.9595
3089	3.237	40.53	A	0.9595
3085	3.241	9.233	B	0.9595
3084	3.242	2.337	B	0.9595
3084	3.242	1.875	A	0.9595
3080	3.247	6.978	B	0.9595
3080	3.247	0.1416	A	0.9595
3061	3.267	75.9	A	0.9595
3061	3.267	109.9	B	0.9595
3045	3.284	65.45	A	0.9595
3045	3.284	160	B	0.9595
3043	3.286	0.1895	A	0.9595
3043	3.286	16.1	B	0.9595
3040	3.289	73.82	A	0.9595
3040	3.289	31.48	B	0.9595
3040	3.29	74.09	A	0.9595
1582	6.322	16.18	A	0.9523
1581	6.325	107	B	0.9523
1564	6.394	0.102	A	0.9523
1563	6.4	14.2	A	0.9523
1562	6.401	26.25	B	0.9523
1561	6.408	5.539	B	0.9523
1559	6.416	199	B	0.9523
1555	6.429	29.43	A	0.9523
1554	6.435	160.2	A	0.9523
1548	6.462	166.7	B	0.9523
1546	6.468	13.62	A	0.9523
1544	6.477	272.7	B	0.9523
1539	6.497	12.47	A	0.9523
1536	6.51	2490	B	0.9523
1514	6.605	36.39	A	0.9523
1512	6.613	110.8	B	0.9523
1503	6.653	174.6	A	0.9523
1494	6.693	59.76	B	0.9523
1486	6.727	50.6	A	0.9523
1479	6.761	2.048	A	0.9523
1473	6.788	8.848	B	0.9523
1470	6.801	5.236	A	0.9523
1470	6.802	3.621	B	0.9523
1467	6.815	156.5	B	0.9523
1456	6.867	5.727	A	0.9523
1453	6.88	31.5	B	0.9523
1449	6.9	0.1086	A	0.9523
1448	6.904	47.25	B	0.9523
1433	6.98	5.493	B	0.9523
1431	6.988	23.65	A	0.9523
1423	7.026	417.3	B	0.9523
1414	7.074	7.02	A	0.9523
1397	7.157	0.0377	A	0.9523
1385	7.219	57.11	B	0.9523
1380	7.246	50.82	B	0.9523
1375	7.272	7.538	A	0.9523
1374	7.279	4.175	B	0.9523
1369	7.306	1.157	A	0.9523
1353	7.391	100.9	A	0.9523
1352	7.398	0.2985	B	0.9523
1343	7.444	63.47	B	0.9523
1341	7.458	6.749	A	0.9523
1338	7.472	4.468	A	0.9523
1336	7.485	25.13	B	0.9523
1321	7.567	353.9	B	0.9523
1318	7.588	4.616	A	0.9523
1317	7.59	264.8	B	0.9523
1311	7.629	51.59	B	0.9523
1307	7.65	41.56	A	0.9523
1305	7.664	13.71	B	0.9523
1301	7.685	1.595	A	0.9523
1300	7.694	1.479	A	0.9523
1299	7.699	86.05	B	0.9523
1296	7.718	454.5	B	0.9523
1291	7.746	11.46	A	0.9523
1288	7.766	14.17	A	0.9523
1266	7.901	1.191	A	0.9523
1265	7.903	554.1	B	0.9523
1258	7.95	36.92	B	0.9523
1250	8	3.9	A	0.9523
1245	8.034	2770	B	0.9523
1241	8.056	698.8	B	0.9523
1241	8.057	71.75	A	0.9523
1233	8.108	1006	B	0.9523
1227	8.147	6.871	A	0.9523
1216	8.221	116.2	A	0.9523
1211	8.26	352.4	B	0.9523
1210	8.266	0.8495	A	0.9523
1202	8.316	84.49	B	0.9523
1196	8.361	0.2959	B	0.9523
1184	8.447	1.8	A	0.9523
1183	8.453	215	B	0.9523
1179	8.483	6.371	A	0.9523
1175	8.51	31.86	B	0.9523
1166	8.579	0.0887	A	0.9523
1157	8.645	26.2	B	0.9523
1133	8.827	7.475	A	0.9523
1114	8.978	0.608	A	0.9523
1111	9.005	438.7	B	0.9523
1106	9.038	86.88	B	0.9523
1103	9.062	0.6817	A	0.9523
1102	9.075	2.434	B	0.9523
1096	9.125	26.36	A	0.9523
1094	9.138	9.557	A	0.9523
1091	9.162	0.9457	B	0.9523
1078	9.274	8.141	A	0.9523
1065	9.391	87.39	B	0.9523
1061	9.423	176.4	B	0.9563
1056	9.465	15.35	A	0.9563
1038	9.638	0.6104	A	0.9563
1033	9.679	293.9	B	0.9563
1031	9.702	176.2	B	0.9563
1011	9.892	553.7	B	0.9563
1008	9.923	4.372	A	0.9563
990	10.1	31.99	A	0.9563
987.5	10.13	0.0566	A	0.9563
962.6	10.39	0.0357	B	0.9563
962.6	10.39	0.0131	A	0.9563
947.6	10.55	2.039	B	0.9563
946.8	10.56	0.1128	A	0.9563
942.3	10.61	0.7807	B	0.9563
939.5	10.64	0.1068	B	0.9563
938.8	10.65	0.0443	A	0.9563
922.6	10.84	596.6	B	0.9563
920.7	10.86	0.0133	A	0.9563
920.6	10.86	7.561	B	0.9563
903.1	11.07	0.0749	B	0.9563
871.7	11.47	11.71	A	0.9563
863.6	11.58	3.199	B	0.9563
861	11.61	0.0094	A	0.9563
859.1	11.64	3.21	B	0.9563
856.9	11.67	3.713	B	0.9563
853.8	11.71	0.2946	A	0.9563
852.6	11.73	0.2445	A	0.9563
847.6	11.8	23.38	B	0.9563
846.1	11.82	22.59	B	0.9563
845.9	11.82	0.0053	A	0.9563
844.9	11.84	13.73	B	0.9563
837.9	11.93	0.2766	A	0.9563
832.9	12.01	0.009	A	0.9563
831	12.03	6.257	B	0.9563
826.5	12.1	0.4548	A	0.9563
810.6	12.34	1.323	B	0.9563
808.7	12.37	0.0916	A	0.9563
801.7	12.47	16.39	A	0.9563
798.7	12.52	2.676	B	0.9563
781	12.8	0.0744	A	0.9563
779.1	12.84	24.32	A	0.9563
777.4	12.86	87.12	B	0.9563
774.6	12.91	2.338	B	0.9563
756.1	13.23	18.33	B	0.9563
754.8	13.25	25.12	B	0.9563
753.1	13.28	0.9336	A	0.9563
748.1	13.37	87.09	B	0.9563
745.3	13.42	0.4032	A	0.9563
741.7	13.48	62.35	B	0.9563
734.7	13.61	0.7334	A	0.9563
730.7	13.69	43.57	B	0.9563
729.2	13.71	0.0184	A	0.9563
728.1	13.73	31.62	B	0.9563
726.2	13.77	3.925	B	0.9563
712.9	14.03	0.0001	A	0.9563
707.9	14.13	3.808	B	0.9563
707.4	14.14	0.2496	A	0.9563
698.9	14.31	17.36	B	0.9563
689.2	14.51	1.219	A	0.9563
677.9	14.75	0.2504	A	0.9563
677	14.77	15.08	B	0.9563
672.4	14.87	0.0637	A	0.9563
654.7	15.27	12.94	A	0.9563
652.7	15.32	0.2347	A	0.9563
641.9	15.58	1.207	B	0.9563
635.4	15.74	2.023	B	0.9563
632.5	15.81	6.138	B	0.9563
629.8	15.88	0.3736	A	0.9563
626.1	15.97	0.5176	B	0.9563
623.4	16.04	21.35	B	0.9563
619.1	16.15	2.484	A	0.9563
615.7	16.24	0.0004	A	0.9563
606.9	16.48	0.2619	B	0.9563
599.9	16.67	1.491	B	0.9563
587.9	17.01	0.0273	A	0.9563
572.1	17.48	0.0005	A	0.9563
571.3	17.5	1.28	B	0.9563
564.6	17.71	0.3379	B	0.9563
563.6	17.74	0.5767	B	0.9563
558.5	17.9	0.0752	A	0.9563
546.4	18.3	0.0047	B	0.9563
543.7	18.39	0.3393	A	0.9563
541.9	18.45	0.0771	A	0.9563
541.8	18.46	2.372	B	0.9563
529.2	18.9	0.1179	A	0.9563
526.2	19	0.4632	A	0.9563
515.5	19.4	0.0703	B	0.9563
511.3	19.56	0.2129	B	0.9563
491.3	20.35	0.5876	A	0.9563
488.1	20.49	13.25	B	0.9563
483.4	20.69	0.0372	A	0.9563
478.3	20.91	0.283	B	0.9563
475.1	21.05	4.396	B	0.9563
462.6	21.62	1.135	A	0.9563
458.9	21.79	5.151	A	0.9563
452.6	22.1	1.75	B	0.9563
437.9	22.84	0.0164	A	0.9563
436.2	22.92	2.343	B	0.9563
410.1	24.38	0.0883	A	0.9563
402.3	24.86	39.69	B	0.9563
397.2	25.18	1.43	B	0.9563
391.8	25.52	0.035	A	0.9563
353	28.33	4.369	B	0.9563
352.2	28.4	0.3227	A	0.9563
348.8	28.67	0.0896	A	0.9563
335	29.85	30.97	B	0.9563
330.5	30.26	2.991	B	0.9563
326.1	30.67	0.0812	A	0.9563
320.8	31.17	42.27	B	0.9563
313.1	31.94	1.885	B	0.9563
295.7	33.82	0.0875	A	0.9563
293.8	34.04	0.0038	A	0.9563
289	34.6	2.451	B	0.9563
284	35.21	0.0005	A	0.9563
280.1	35.7	8.853	B	0.9563
245.4	40.75	28.59	B	0.9563
244.6	40.88	0.2575	A	0.9563
243.7	41.04	16.19	B	0.9563
212.4	47.07	0.007	A	0.9563
183	54.65	0.6746	B	0.9563
174.4	57.33	0.2344	B	0.9563
167.4	59.75	0.0483	A	0.9563
155.6	64.25	0.0079	A	0.9563
151	66.22	0.7763	B	0.9563
136.2	73.42	0.0225	A	0.9563
131.5	76.03	0.3541	B	0.9563
118	84.73	0.0003	A	0.9563
107.7	92.84	0.3341	B	0.9563
107.4	93.09	0.0162	A	0.9563
88.72	112.7	0.5968	B	0.9563
81.79	122.3	0.077	A	0.9563
76.88	130.1	0.0045	A	0.9563
63.82	156.7	0.2559	B	0.9563
51.29	195	0.0022	A	0.9563
50.97	196.2	0.327	B	0.9563
13.38	747.3	0.0008	A	0.9563
9.937	1006	0.0016	B	0.9563
5.058	1977	0.0258	B	0.9563
4.906	2038	0.0002	A	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:

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
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
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, XXX, YYY, 2025 10.3847/1538-4365/ae1c38 — BibTeX - RIS