NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3095	3.231	10.25	A₁	0.9595
3084	3.243	44.07	A₁	0.9595
3083	3.243	0.0179	B₁	0.9595
3068	3.26	83.12	A₁	0.9595
3068	3.26	1.874	B₁	0.9595
3066	3.262	21.61	A₁	0.9595
3065	3.262	132.8	B₂	0.9595
3064	3.264	29.41	A₁	0.9595
3063	3.265	0.2354	B₁	0.9595
3063	3.265	0	A₂	0.9595
3063	3.265	18.28	A₁	0.9595
3062	3.265	51.87	B₂	0.9595
3061	3.266	0.3809	B₂	0.9595
3059	3.269	0.3172	A₁	0.9595
3058	3.27	4.501	B₂	0.9595
3058	3.27	0	A₂	0.9595
3053	3.275	0.9125	A₁	0.9595
3053	3.275	0.0087	B₁	0.9595
3049	3.28	34.54	B₂	0.9595
3049	3.28	0	A₂	0.9595
3046	3.283	19.1	B₂	0.9595
3042	3.288	1.893	A₁	0.9595
3042	3.288	0.1689	B₁	0.9595
3040	3.289	2.637	B₂	0.9595
3040	3.289	0	A₂	0.9595
3040	3.29	5.574	A₁	0.9595
3039	3.29	0.0508	B₁	0.9595
3039	3.291	0.4019	A₁	0.9595
3038	3.292	4.596	B₂	0.9595
3036	3.294	1.998	A₁	0.9595
1610	6.212	1.129	A₁	0.9523
1608	6.217	0.6192	A₁	0.9523
1608	6.217	0.2481	B₁	0.9523
1584	6.313	17.87	B₂	0.9523
1583	6.317	0	A₂	0.9523
1582	6.321	0.8184	B₂	0.9523
1577	6.342	6.808	A₁	0.9523
1576	6.347	14.34	A₁	0.9523
1576	6.347	0.0042	B₁	0.9523
1563	6.398	0.0343	B₂	0.9523
1560	6.409	0	A₂	0.9523
1559	6.413	0.7443	B₂	0.9523
1539	6.498	1.121	A₁	0.9523
1538	6.501	0.1785	B₁	0.9523
1538	6.501	0.101	A₁	0.9523
1487	6.727	0.0091	B₂	0.9523
1486	6.731	0.0069	B₂	0.9523
1486	6.731	0	A₂	0.9523
1465	6.824	0.0615	B₂	0.9523
1463	6.833	0	A₂	0.9523
1463	6.835	7.771	B₂	0.9523
1433	6.977	0.0773	A₁	0.9523
1432	6.983	0.0015	B₁	0.9523
1432	6.984	0.0014	A₁	0.9523
1418	7.053	0.3165	B₂	0.9523
1416	7.06	0	A₂	0.9523
1416	7.061	1.956	B₂	0.9523
1416	7.062	12.72	A₁	0.9523
1415	7.068	0.0333	B₁	0.9523
1415	7.068	18.88	A₁	0.9523
1399	7.147	0.0213	B₂	0.9523
1399	7.149	0.0173	B₂	0.9523
1399	7.149	0	A₂	0.9523
1385	7.222	1.024	A₁	0.9523
1382	7.234	0.0041	B₁	0.9523
1382	7.234	0.4308	A₁	0.9523
1355	7.378	0.0063	B₂	0.9523
1353	7.392	0.0035	B₂	0.9523
1353	7.392	0	A₂	0.9523
1313	7.615	0.2886	A₁	0.9523
1312	7.622	0.1435	B₁	0.9523
1312	7.622	0.0692	A₁	0.9523
1312	7.625	0.9743	B₂	0.9523
1307	7.652	0	A₂	0.9523
1306	7.655	13.25	B₂	0.9523
1242	8.051	7.827	A₁	0.9523
1242	8.055	0.0814	B₁	0.9523
1242	8.055	4.981	A₁	0.9523
1239	8.074	0.0033	B₂	0.9523
1238	8.075	0	A₂	0.9523
1238	8.077	0.2029	B₂	0.9523
1233	8.11	0.017	A₁	0.9523
1232	8.119	0.0839	B₁	0.9523
1232	8.12	0.027	A₁	0.9523
1199	8.342	0.431	B₂	0.9523
1198	8.35	0	A₂	0.9523
1198	8.351	0.1545	B₂	0.9523
1168	8.564	18.07	B₂	0.9523
1167	8.571	0	A₂	0.9523
1167	8.572	7.417	B₂	0.9523
1163	8.601	0.0323	B₂	0.9523
1162	8.606	0	A₂	0.9523
1161	8.613	3.467	B₂	0.9523
1143	8.752	0.1213	B₂	0.9523
1141	8.761	0	A₂	0.9523
1141	8.762	3.598	B₂	0.9523
1133	8.824	0.0007	A₁	0.9523
1133	8.825	0.0659	B₁	0.9523
1133	8.828	0.024	A₁	0.9523
1097	9.116	0.1012	B₂	0.9523
1096	9.125	0	A₂	0.9523
1096	9.126	0.2092	B₂	0.9523
1078	9.28	3.941	A₁	0.9523
1077	9.287	4.466	A₁	0.9523
1077	9.287	0.0055	B₁	0.9523
1057	9.464	0.0607	A₁	0.9563
1055	9.474	0.1184	B₁	0.9563
1055	9.478	0.3736	A₁	0.9563
993	10.07	0.0317	A₁	0.9563
992	10.08	0.0343	B₁	0.9563
991.6	10.08	0.1445	A₁	0.9563
973.9	10.27	2.438	B₁	0.9563
973.3	10.27	1.51	A₁	0.9563
967	10.34	0.0376	B₁	0.9563
963.5	10.38	0.0001	A₁	0.9563
962.9	10.38	0	A₂	0.9563
962.4	10.39	3.441	B₁	0.9563
962.3	10.39	0.4005	B₂	0.9563
955.5	10.47	0.0235	B₁	0.9563
953.9	10.48	0	A₂	0.9563
953.9	10.48	1.612	A₁	0.9563
953	10.49	0.3723	B₁	0.9563
951.5	10.51	1.584	B₂	0.9563
950.1	10.52	0	A₂	0.9563
950	10.53	0.1479	B₂	0.9563
944	10.59	0.246	B₁	0.9563
902.2	11.08	0	A₂	0.9563
899.9	11.11	8.16	B₂	0.9563
892.5	11.2	0	A₂	0.9563
887.4	11.27	0	A₂	0.9563
886.4	11.28	0.3024	B₂	0.9563
879.9	11.37	0	A₂	0.9563
839.7	11.91	92.9	B₁	0.9563
839.6	11.91	0.0881	A₁	0.9563
833.1	12	291.7	B₁	0.9563
818.7	12.21	0.27	A₁	0.9563
818.3	12.22	2.653	B₁	0.9563
818	12.23	5.283	A₁	0.9563
817.5	12.23	0.0586	B₁	0.9563
816.9	12.24	0.0503	A₁	0.9563
812.3	12.31	1.464	B₁	0.9563
800.4	12.49	0.0355	A₁	0.9563
800	12.5	0.0533	B₁	0.9563
800	12.5	0.141	A₁	0.9563
796.8	12.55	0	A₂	0.9563
795.8	12.57	3.001	B₂	0.9563
789.5	12.67	0	A₂	0.9563
762.3	13.12	0.2927	B₁	0.9563
761.6	13.13	10.76	A₁	0.9563
755.7	13.23	0.0087	B₁	0.9563
737.3	13.56	0.0081	B₂	0.9563
737.2	13.57	13.62	B₁	0.9563
736.9	13.57	0.0039	B₂	0.9563
736.9	13.57	0	A₂	0.9563
736.5	13.58	2.11	A₁	0.9563
728	13.74	36.94	B₁	0.9563
705.3	14.18	19.51	B₁	0.9563
704.3	14.2	0.04	A₁	0.9563
699.5	14.3	95.33	B₁	0.9563
690.4	14.49	0.3988	A₁	0.9563
689.9	14.5	0.1873	A₁	0.9563
689.9	14.5	0.2282	B₁	0.9563
673.7	14.84	0	A₂	0.9563
672.7	14.86	0.0544	B₂	0.9563
670.1	14.92	0	A₂	0.9563
575.7	17.37	0.0134	A₁	0.9563
575.5	17.38	0.1459	B₁	0.9563
575.3	17.38	0.0578	A₁	0.9563
574.4	17.41	0.03	B₁	0.9563
574.4	17.41	0.0254	A₁	0.9563
573.2	17.45	0.0823	B₁	0.9563
548	18.25	3.864	B₂	0.9563
547.7	18.26	0	A₂	0.9563
547.4	18.27	0.3414	B₂	0.9563
524.8	19.06	0	A₂	0.9563
522.2	19.15	1.659	B₂	0.9563
519.1	19.26	0	A₂	0.9563
502.1	19.91	0.8088	B₁	0.9563
501.7	19.93	0.1861	A₁	0.9563
501.3	19.95	0.0244	B₁	0.9563
499.9	20	0.022	B₂	0.9563
499.4	20.03	0	A₂	0.9563
499.2	20.03	0.1172	B₂	0.9563
497.4	20.1	4.274	A₁	0.9563
497.1	20.12	0.004	B₁	0.9563
496.9	20.12	0.5358	A₁	0.9563
488.3	20.48	0.789	B₁	0.9563
487.4	20.52	0.0042	A₁	0.9563
485	20.62	4.872	B₁	0.9563
454.2	22.02	0.0003	B₂	0.9563
453.6	22.05	0	A₂	0.9563
453.1	22.07	0.0149	B₂	0.9563
405	24.69	0.1432	A₁	0.9563
404.6	24.72	0.1076	B₁	0.9563
404.5	24.72	0.0005	A₁	0.9563
398.6	25.09	0	A₂	0.9563
395.7	25.27	0	B₂	0.9563
393.9	25.39	0	A₂	0.9563
351.6	28.44	2.132	B₂	0.9563
351.3	28.47	0	A₂	0.9563
351	28.49	0.1522	B₂	0.9563
272.4	36.72	0.0282	B₁	0.9563
263.2	38	0.259	A₁	0.9563
261.2	38.29	0.0567	B₁	0.9563
258.3	38.71	0	A₂	0.9563
251.4	39.77	0.008	B₂	0.9563
249.1	40.15	0	A₂	0.9563
229.4	43.58	0.493	B₁	0.9563
215.9	46.31	0.0078	A₁	0.9563
212.7	47.01	22.55	B₁	0.9563
177.4	56.38	0	A₂	0.9563
161.3	62	0.0014	B₂	0.9563
154.1	64.87	0	A₂	0.9563
138.9	72	0.6291	B₁	0.9563
127.5	78.43	0.6144	B₁	0.9563
118	84.75	0.0878	A₁	0.9563
114.1	87.62	0.3557	B₁	0.9563
107.5	93.03	0	A₂	0.9563
78.59	127.3	0.5901	B₁	0.9563
76.09	131.4	0.0286	A₁	0.9563
66.76	149.8	0.0183	B₂	0.9563
53.75	186	0.0172	A₁	0.9563
36.1	277	0	A₂	0.9563
34.57	289.3	0.0219	A₁	0.9563
34.14	292.9	0.007	B₁	0.9563
33.99	294.2	0.0013	B₂	0.9563
22.06	453.4	0.0108	B₂	0.9563
11.31	884	0	A₂	0.9563

Vibrations

Note(s):

Pyrene trimer graphite
# b3lyp/4-31G freq guess=check geom=check int=grid=ultrafine # iop(3/ 24=3)

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