NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3084	3.242	46.55	B_U	0.9595
3084	3.242	0	A_G	0.9595
3080	3.247	0	A_G	0.9595
3079	3.248	52.46	B_U	0.9595
3068	3.26	0	A_G	0.9595
3067	3.26	103.4	B_U	0.9595
3064	3.264	197.2	A_U	0.9595
3064	3.264	0	A_G	0.9595
3063	3.265	7.253	B_U	0.9595
3063	3.265	0	B_G	0.9595
3062	3.266	0	A_G	0.9595
3061	3.267	0.0004	A_U	0.9595
3058	3.27	0	B_G	0.9595
3058	3.27	1.967	A_U	0.9595
3054	3.274	0	B_G	0.9595
3054	3.275	1.972	B_U	0.9595
3054	3.275	13.7	A_U	0.9595
3054	3.275	0	A_G	0.9595
3049	3.279	1.488	B_U	0.9595
3049	3.28	0	A_G	0.9595
3049	3.28	33.4	A_U	0.9595
3049	3.28	0	B_G	0.9595
3041	3.288	2.652	B_U	0.9595
3041	3.288	0	A_G	0.9595
3041	3.289	2.625	B_U	0.9595
3041	3.289	0	B_G	0.9595
3040	3.289	3.286	A_U	0.9595
3040	3.289	0	B_G	0.9595
3039	3.29	0	A_G	0.9595
3039	3.29	5.009	B_U	0.9595
1611	6.209	0	A_G	0.9523
1608	6.218	0	A_G	0.9523
1608	6.218	1.159	B_U	0.9523
1584	6.312	17.36	A_U	0.9523
1583	6.318	0	B_G	0.9523
1582	6.32	1.511	A_U	0.9523
1577	6.341	3.931	B_U	0.9523
1576	6.347	16.46	B_U	0.9523
1576	6.347	0	A_G	0.9523
1563	6.397	0	B_G	0.9523
1561	6.408	0.391	A_U	0.9523
1560	6.412	0	B_G	0.9523
1539	6.496	0	A_G	0.9523
1538	6.501	0.9152	B_U	0.9523
1538	6.501	0	A_G	0.9523
1487	6.727	0	B_G	0.9523
1486	6.731	0.0082	A_U	0.9523
1486	6.731	0	B_G	0.9523
1466	6.822	0.3571	A_U	0.9523
1463	6.833	0	B_G	0.9523
1463	6.835	7.577	A_U	0.9523
1433	6.976	0.0992	B_U	0.9523
1432	6.983	0	A_G	0.9523
1432	6.984	0.0008	B_U	0.9523
1418	7.051	0.3856	A_U	0.9523
1416	7.06	0	B_G	0.9523
1416	7.06	12.69	B_U	0.9523
1416	7.061	1.915	A_U	0.9523
1415	7.067	0	A_G	0.9523
1415	7.067	20.26	B_U	0.9523
1399	7.147	0	B_G	0.9523
1399	7.148	0.0209	A_U	0.9523
1399	7.148	0	B_G	0.9523
1385	7.218	0	A_G	0.9523
1382	7.234	0	A_G	0.9523
1382	7.234	0.8285	B_U	0.9523
1356	7.377	0	B_G	0.9523
1353	7.392	0.0074	A_U	0.9523
1353	7.392	0	B_G	0.9523
1313	7.613	0	A_G	0.9523
1312	7.622	0	A_G	0.9523
1312	7.622	0.436	B_U	0.9523
1311	7.626	0.9303	A_U	0.9523
1307	7.652	0	B_G	0.9523
1306	7.655	13.34	A_U	0.9523
1242	8.05	8.934	B_U	0.9523
1242	8.054	0	A_G	0.9523
1242	8.054	5.127	B_U	0.9523
1239	8.073	0	B_G	0.9523
1238	8.075	0.0942	A_U	0.9523
1238	8.076	0	B_G	0.9523
1234	8.107	0	A_G	0.9523
1232	8.119	0.1147	B_U	0.9523
1232	8.119	0	A_G	0.9523
1199	8.34	0.4625	A_U	0.9523
1198	8.35	0.159	A_U	0.9523
1198	8.35	0	B_G	0.9523
1167	8.566	26.08	A_U	0.9523
1167	8.57	0	B_G	0.9523
1166	8.575	0.1758	A_U	0.9523
1163	8.595	0	B_G	0.9523
1162	8.606	2.334	A_U	0.9523
1161	8.61	0	B_G	0.9523
1143	8.751	0.2681	A_U	0.9523
1142	8.76	0	B_G	0.9523
1141	8.762	3.558	A_U	0.9523
1133	8.823	0	A_G	0.9523
1133	8.825	0.0732	B_U	0.9523
1133	8.827	0	A_G	0.9523
1097	9.114	0	B_G	0.9523
1096	9.124	0.1315	A_U	0.9523
1096	9.124	0	B_G	0.9523
1078	9.28	4.013	B_U	0.9523
1077	9.286	4.83	B_U	0.9523
1077	9.286	0	A_G	0.9523
1057	9.462	0	A_G	0.9563
1056	9.474	0.2793	B_U	0.9563
1055	9.477	0	A_G	0.9563
993.4	10.07	0.0459	B_U	0.9563
992.1	10.08	0	A_G	0.9563
991.8	10.08	0.2172	B_U	0.9563
973.6	10.27	0	A_G	0.9563
973.1	10.28	3.746	B_U	0.9563
964	10.37	0	A_G	0.9563
963	10.38	1.329	B_U	0.9563
962.8	10.39	0.149	A_U	0.9563
962.2	10.39	0	B_G	0.9563
961.2	10.4	0	A_G	0.9563
954.8	10.47	0.6534	B_U	0.9563
954.1	10.48	2.16	A_U	0.9563
953.1	10.49	0	A_G	0.9563
952	10.5	3.364	B_U	0.9563
951.4	10.51	0.6009	A_U	0.9563
950.4	10.52	0	B_G	0.9563
950	10.53	0.1267	A_U	0.9563
946.4	10.57	0	A_G	0.9563
901.6	11.09	0	B_G	0.9563
899.4	11.12	7.886	A_U	0.9563
891.8	11.21	0	B_G	0.9563
887.3	11.27	0.0094	A_U	0.9563
886	11.29	0	B_G	0.9563
880.1	11.36	1.766	A_U	0.9563
839.4	11.91	113.8	B_U	0.9563
839.3	11.91	0	A_G	0.9563
831.9	12.02	275	B_U	0.9563
818.8	12.21	0.564	B_U	0.9563
818.5	12.22	0	A_G	0.9563
818.1	12.22	5.916	B_U	0.9563
817.6	12.23	0	A_G	0.9563
817	12.24	0.1884	B_U	0.9563
813.3	12.3	0	A_G	0.9563
800.6	12.49	0	A_G	0.9563
800.1	12.5	0.1653	B_U	0.9563
800.1	12.5	0	A_G	0.9563
796.7	12.55	0	B_G	0.9563
795.5	12.57	2.736	A_U	0.9563
789.1	12.67	0	B_G	0.9563
762.3	13.12	0	A_G	0.9563
761	13.14	8.076	B_U	0.9563
754.1	13.26	0	A_G	0.9563
737.6	13.56	0	B_G	0.9563
737.4	13.56	9.669	B_U	0.9563
737	13.57	0.0088	A_U	0.9563
737	13.57	0	B_G	0.9563
735.8	13.59	0	A_G	0.9563
728.8	13.72	45.81	B_U	0.9563
705.3	14.18	18.37	B_U	0.9563
704.2	14.2	0	A_G	0.9563
699.6	14.29	96.79	B_U	0.9563
690.6	14.48	0.9537	B_U	0.9563
690	14.49	0	A_G	0.9563
689.9	14.49	0.332	B_U	0.9563
673.5	14.85	0.0158	A_U	0.9563
672.5	14.87	0	B_G	0.9563
669.8	14.93	0.1091	A_U	0.9563
575.8	17.37	0	A_G	0.9563
575.5	17.38	0	A_G	0.9563
575.3	17.38	0.1997	B_U	0.9563
574.4	17.41	0.1029	B_U	0.9563
574.4	17.41	0	A_G	0.9563
573.2	17.45	0	A_G	0.9563
548.3	18.24	3.57	A_U	0.9563
547.9	18.25	0	B_G	0.9563
547.6	18.26	0.6956	A_U	0.9563
524.4	19.07	0	B_G	0.9563
521.9	19.16	1.588	A_U	0.9563
518.7	19.28	0	B_G	0.9563
501.9	19.92	0	A_G	0.9563
501.6	19.94	0.4927	B_U	0.9563
501.1	19.96	0	A_G	0.9563
500	20	0	B_G	0.9563
499.5	20.02	0.0653	A_U	0.9563
499.4	20.02	0	B_G	0.9563
497.7	20.09	3.215	B_U	0.9563
497.3	20.11	0	A_G	0.9563
497.2	20.11	1.806	B_U	0.9563
488.3	20.48	0.6956	B_U	0.9563
487.4	20.52	0	A_G	0.9563
485.2	20.61	5.175	B_U	0.9563
454.4	22.01	0	B_G	0.9563
453.7	22.04	0.0089	A_U	0.9563
453.3	22.06	0	B_G	0.9563
405.3	24.67	0	A_G	0.9563
404.7	24.71	0.2052	B_U	0.9563
404.6	24.72	0	A_G	0.9563
398.5	25.09	0.0015	A_U	0.9563
396	25.25	0	B_G	0.9563
393.7	25.4	0.001	A_U	0.9563
352	28.41	1.712	A_U	0.9563
351.5	28.45	0	B_G	0.9563
351.4	28.46	0.5749	A_U	0.9563
272.6	36.69	0	A_G	0.9563
263.8	37.91	0.2085	B_U	0.9563
261	38.32	0	A_G	0.9563
258.6	38.67	0	B_G	0.9563
251.6	39.74	0.007	A_U	0.9563
249.1	40.14	0	B_G	0.9563
229.6	43.56	0.6664	B_U	0.9563
215.8	46.34	0	A_G	0.9563
212.4	47.08	22.11	B_U	0.9563
177.8	56.25	0	A_U	0.9563
161.6	61.89	0	B_G	0.9563
154.1	64.88	0.0042	A_U	0.9563
135.9	73.58	0.2233	B_U	0.9563
125	79.99	0	A_G	0.9563
117.8	84.9	0.8251	B_U	0.9563
112.9	88.59	0.0814	B_U	0.9563
108	92.57	0	B_G	0.9563
90.43	110.6	0	A_G	0.9563
75.8	131.9	0	A_G	0.9563
65.35	153	0.0186	A_U	0.9563
54.28	184.2	0.5838	B_U	0.9563
38.38	260.5	0	B_G	0.9563
36.42	274.6	0.1193	B_U	0.9563
34.55	289.4	0.0004	A_U	0.9563
33.67	297	0	A_G	0.9563
25.77	388.1	0	B_G	0.9563
14.78	676.5	0.0045	A_U	0.9563

Vibrations

Note(s):

Pyrene trimer step
# 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