NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3087	3.24	0	A	0.9595
3086	3.241	53.18	B₂	0.9595
3068	3.26	1.389	B₁	0.9595
3067	3.26	0	B₃	0.9595
3055	3.274	0	A	0.9595
3054	3.274	513.2	B₁	0.9595
3052	3.277	366.6	B₂	0.9595
3052	3.277	0	B₃	0.9595
3051	3.278	0	A	0.9595
3051	3.278	0.5851	B₁	0.9595
3049	3.279	0.9022	B₂	0.9595
3049	3.279	0	B₃	0.9595
3030	3.301	0	A	0.9595
3030	3.301	46.13	B₁	0.9595
3029	3.302	0	B₃	0.9595
3029	3.302	53.29	B₂	0.9595
3026	3.304	0	A	0.9595
3026	3.304	5.999	B₁	0.9595
3026	3.305	6.286	B₂	0.9595
3026	3.305	0	B₃	0.9595
1586	6.306	0	A	0.9523
1584	6.312	518.3	B₁	0.9523
1583	6.318	0	B₃	0.9523
1580	6.328	42.68	B₂	0.9523
1576	6.345	0	A	0.9523
1572	6.36	771.2	B₁	0.9523
1563	6.4	573.1	B₁	0.9523
1552	6.445	0	A	0.9523
1542	6.485	0	B₃	0.9523
1538	6.5	97.21	B₂	0.9523
1519	6.585	0	B₃	0.9523
1507	6.634	25.41	B₂	0.9523
1504	6.647	0	A	0.9523
1502	6.658	6.694	B₁	0.9523
1489	6.715	0	B₃	0.9523
1477	6.773	0	A	0.9523
1466	6.821	0.5594	B₁	0.9523
1453	6.885	43.23	B₂	0.9523
1442	6.933	0	A	0.9523
1442	6.936	0	B₃	0.9523
1439	6.948	2.943	B₂	0.9523
1436	6.966	118.4	B₁	0.9523
1423	7.025	0	B₃	0.9523
1423	7.028	0	A	0.9523
1421	7.036	18.08	B₂	0.9523
1418	7.052	5.366	B₁	0.9523
1403	7.125	16.58	B₂	0.9523
1398	7.151	0	B₃	0.9523
1393	7.177	0.1205	B₁	0.9523
1389	7.198	0	A	0.9523
1374	7.277	0	B₃	0.9523
1370	7.299	5.907	B₂	0.9523
1366	7.32	0	B₃	0.9523
1361	7.346	18.67	B₁	0.9523
1358	7.362	0	A	0.9523
1352	7.397	0	A	0.9523
1345	7.435	127	B₁	0.9523
1344	7.443	53.86	B₂	0.9523
1330	7.52	25.74	B₂	0.9523
1323	7.557	0	B₃	0.9523
1323	7.559	0	A	0.9523
1306	7.66	812.6	B₁	0.9523
1298	7.705	444.6	B₁	0.9523
1294	7.73	0	B₃	0.9523
1292	7.741	0	A	0.9523
1283	7.793	67.63	B₂	0.9523
1276	7.838	100.8	B₂	0.9523
1248	8.015	0	A	0.9523
1231	8.126	0	A	0.9523
1229	8.136	0	B₃	0.9523
1225	8.165	149.8	B₁	0.9523
1221	8.193	8.386	B₂	0.9523
1216	8.223	0	B₃	0.9523
1210	8.261	83.26	B₂	0.9523
1205	8.297	0	A	0.9523
1203	8.309	106.7	B₁	0.9523
1192	8.392	0	B₃	0.9523
1189	8.412	26.68	B₂	0.9523
1174	8.519	150.2	B₁	0.9523
1169	8.551	0	A	0.9523
1162	8.607	0	B₃	0.9523
1157	8.643	3.294	B₁	0.9523
1146	8.727	10.72	B₂	0.9523
1146	8.728	0	B₃	0.9523
1141	8.765	0	A	0.9523
1137	8.799	70.12	B₁	0.9523
1134	8.816	3.166	B₂	0.9523
1133	8.828	0	B₃	0.9523
1085	9.221	0	A	0.9523
1044	9.574	0.1498	B₂	0.9563
1031	9.697	0.8529	B₁	0.9563
1022	9.783	0	A	0.9563
990.7	10.09	8.682	B₁	0.9563
987.7	10.12	0	B₃	0.9563
984.7	10.16	5.421	B₂	0.9563
951.3	10.51	0.002	B₃	0.9563
951.2	10.51	0	B₂	0.9563
949.3	10.53	0	B₁	0.9563
949	10.54	0	A	0.9563
934	10.71	0	B₃	0.9563
933.8	10.71	0.8326	B₃	0.9563
933.6	10.71	0	B₂	0.9563
925.2	10.81	0	B₁	0.9563
925	10.81	0	A	0.9563
900.4	11.11	0.7757	B₂	0.9563
895.4	11.17	0	A	0.9563
856.3	11.68	204.7	B₃	0.9563
850.2	11.76	0	B₁	0.9563
848.6	11.78	0	B₂	0.9563
835.1	11.97	0	A	0.9563
829	12.06	0	B₂	0.9563
827.7	12.08	74.78	B₃	0.9563
804.9	12.42	7.649	B₁	0.9563
800.2	12.5	0	B₁	0.9563
798.1	12.53	0	A	0.9563
797.1	12.55	0	B₂	0.9563
796.9	12.55	4.954	B₂	0.9563
795.2	12.58	0	B₃	0.9563
794.9	12.58	1.144	B₁	0.9563
793	12.61	1.585	B₃	0.9563
788.5	12.68	0	A	0.9563
778.8	12.84	0	B₂	0.9563
776.5	12.88	0	B₃	0.9563
774.5	12.91	1.463	B₃	0.9563
762.8	13.11	0	B₁	0.9563
760	13.16	0	A	0.9563
758.5	13.18	0	B₂	0.9563
749.8	13.34	0.5962	B₃	0.9563
743.5	13.45	0	B₁	0.9563
742.6	13.47	0	A	0.9563
734	13.62	1.685	B₁	0.9563
731.1	13.68	0.2482	B₂	0.9563
714.1	14	0	B₂	0.9563
712.6	14.03	0	A	0.9563
689.8	14.5	0	B₃	0.9563
679.5	14.72	0	A	0.9563
678.1	14.75	1.173	B₃	0.9563
674.8	14.82	1.931	B₁	0.9563
645.5	15.49	0.0009	B₂	0.9563
641.8	15.58	0	B₁	0.9563
640.5	15.61	0	A	0.9563
639.4	15.64	0	B₃	0.9563
628.5	15.91	0	B₂	0.9563
625.1	16	0.0113	B₃	0.9563
622.8	16.06	0	A	0.9563
621.1	16.1	0	A	0.9563
608.8	16.42	3.603	B₁	0.9563
596.2	16.77	0	B₂	0.9563
572.2	17.48	14.33	B₃	0.9563
558.6	17.9	0	B₃	0.9563
543.7	18.39	0	A	0.9563
535.8	18.66	0	B₁	0.9563
533.4	18.75	20.74	B₃	0.9563
528.9	18.91	0	B₂	0.9563
527.1	18.97	0	A	0.9563
526.5	18.99	7.616	B₂	0.9563
526.1	19.01	6.828	B₁	0.9563
514.9	19.42	0	B₁	0.9563
509.4	19.63	0	A	0.9563
496.6	20.13	0.3732	B₂	0.9563
486.2	20.57	0	A	0.9563
474.7	21.07	0	B₃	0.9563
469.3	21.31	39.6	B₁	0.9563
462.5	21.62	0	B₂	0.9563
456.3	21.92	0	B₁	0.9563
449.2	22.26	0.1522	B₃	0.9563
441.8	22.63	0	B₃	0.9563
413.9	24.16	1.238	B₂	0.9563
412.6	24.24	0	A	0.9563
396.2	25.24	24.83	B₁	0.9563
387.1	25.83	0	B₂	0.9563
377.9	26.46	0	A	0.9563
367.9	27.18	6.003	B₂	0.9563
364.3	27.45	0	B₃	0.9563
361.6	27.65	8.29	B₁	0.9563
334.3	29.91	0	A	0.9563
315.3	31.72	0.3642	B₃	0.9563
312.3	32.02	0	B₁	0.9563
299	33.45	1.182	B₃	0.9563
295.6	33.82	0	B₂	0.9563
279.6	35.77	0	B₁	0.9563
276.6	36.16	0	A	0.9563
269.4	37.12	0	B₂	0.9563
238.1	42	0.0177	B₃	0.9563
217.6	45.95	0	B₃	0.9563
196.6	50.87	0	A	0.9563
178	56.19	0	A	0.9563
176.9	56.52	0	B₂	0.9563
166.6	60.03	0	B₁	0.9563
140.1	71.37	2.738	B₃	0.9563
115.4	86.66	0	B₂	0.9563
103.7	96.42	0	A	0.9563
97.6	102.5	0.9648	B₃	0.9563
93.9	106.5	0.5011	B₂	0.9563
90.34	110.7	0	B₁	0.9563
56.08	178.3	0	B₂	0.9563
23.16	431.8	0.0295	B₃	0.9563
15.78	633.8	0	A	0.9563

Vibrations

Note(s):

# becke3lyp/4-31G scfcyc=128 freq guess=(check) geom=check

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