NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3167	3.158	0.2024	A	0.9595
3117	3.208	10.68	A	0.9595
3115	3.21	0.6651	A	0.9595
3082	3.245	41.57	A	0.9595
3080	3.247	65.67	A	0.9595
3075	3.252	29.34	A	0.9595
3072	3.255	91.21	A	0.9595
3071	3.256	58.95	A	0.9595
3069	3.258	18.41	A	0.9595
3064	3.264	11.74	A	0.9595
3062	3.266	16.84	A	0.9595
3056	3.273	4.395	A	0.9595
3053	3.275	2.429	A	0.9595
3051	3.277	5.246	A	0.9595
3051	3.277	0.8867	A	0.9595
3050	3.279	10.3	A	0.9595
3049	3.28	4.906	A	0.9595
3048	3.281	3.397	A	0.9595
3045	3.285	11.2	A	0.9595
1606	6.225	2.733	A	0.9523
1592	6.283	2.116	A	0.9523
1588	6.299	4.008	A	0.9523
1578	6.335	0.5501	A	0.9523
1566	6.387	3.913	A	0.9523
1538	6.502	3.271	A	0.9523
1530	6.535	13.87	A	0.9523
1521	6.576	1.68	A	0.9523
1511	6.617	4.512	A	0.9523
1509	6.625	2.2	A	0.9523
1492	6.702	6.787	A	0.9523
1489	6.715	14.5	A	0.9523
1478	6.764	5.865	A	0.9523
1452	6.886	0.7743	A	0.9523
1447	6.909	0.439	A	0.9523
1432	6.985	0.8676	A	0.9523
1421	7.038	1.838	A	0.9523
1417	7.057	1.097	A	0.9523
1410	7.093	8.398	A	0.9523
1406	7.115	4.337	A	0.9523
1380	7.244	3.585	A	0.9523
1360	7.353	3.282	A	0.9523
1354	7.383	1.376	A	0.9523
1346	7.431	1.667	A	0.9523
1341	7.459	1.641	A	0.9523
1334	7.497	5.844	A	0.9523
1325	7.546	3.728	A	0.9523
1316	7.597	2.28	A	0.9523
1306	7.657	1.414	A	0.9523
1299	7.699	2.666	A	0.9523
1286	7.777	0.6361	A	0.9523
1267	7.891	0.4976	A	0.9523
1254	7.972	4.296	A	0.9523
1238	8.076	1.635	A	0.9523
1218	8.207	6.442	A	0.9523
1215	8.228	0.8877	A	0.9523
1209	8.27	0.7492	A	0.9523
1198	8.344	0.9052	A	0.9523
1195	8.371	3.887	A	0.9523
1188	8.418	0.1875	A	0.9523
1181	8.465	2.948	A	0.9523
1175	8.509	0.4313	A	0.9523
1169	8.555	1.706	A	0.9523
1159	8.625	2.034	A	0.9523
1153	8.674	3.51	A	0.9523
1149	8.703	4.453	A	0.9523
1136	8.803	0.1177	A	0.9523
1117	8.954	1.471	A	0.9523
1098	9.104	0.9328	A	0.9523
1083	9.232	2.216	A	0.9523
1047	9.55	1.066	A	0.9563
1042	9.599	1.608	A	0.9563
1033	9.678	0.0978	A	0.9563
1004	9.956	1.864	A	0.9563
998.1	10.02	0.582	A	0.9563
982.7	10.18	0.2385	A	0.9563
981.7	10.19	0.023	A	0.9563
972.8	10.28	0.2656	A	0.9563
968.9	10.32	0.346	A	0.9563
966.6	10.35	0.4884	A	0.9563
963.7	10.38	0.2613	A	0.9563
955.6	10.46	0.2432	A	0.9563
942.7	10.61	11.09	A	0.9563
928.8	10.77	0.1768	A	0.9563
897.3	11.14	8.309	A	0.9563
892.4	11.21	49.41	A	0.9563
887.6	11.27	0.4718	A	0.9563
874.5	11.43	1.278	A	0.9563
871	11.48	3.829	A	0.9563
849.5	11.77	28.86	A	0.9563
834.6	11.98	53.42	A	0.9563
821.3	12.18	2.825	A	0.9563
814.8	12.27	3.128	A	0.9563
807.6	12.38	1.091	A	0.9563
802.2	12.47	5.011	A	0.9563
795.3	12.57	6.229	A	0.9563
793.6	12.6	7.585	A	0.9563
790.1	12.66	0.9934	A	0.9563
780.9	12.81	5.133	A	0.9563
768.8	13.01	1.215	A	0.9563
758.2	13.19	29.09	A	0.9563
748.7	13.36	44.5	A	0.9563
748.4	13.36	15.73	A	0.9563
741.5	13.49	1.598	A	0.9563
732.4	13.65	9.532	A	0.9563
709.7	14.09	2.428	A	0.9563
700.2	14.28	0.3669	A	0.9563
671.5	14.89	5.394	A	0.9563
660	15.15	2.391	A	0.9563
641.2	15.6	8.271	A	0.9563
638.8	15.66	2.097	A	0.9563
628.6	15.91	0.3548	A	0.9563
606.4	16.49	7.389	A	0.9563
601.1	16.64	0.4865	A	0.9563
585.2	17.09	10.65	A	0.9563
579	17.27	0.4225	A	0.9563
561.2	17.82	0.156	A	0.9563
540.9	18.49	8.936	A	0.9563
538.8	18.56	0.0123	A	0.9563
529.5	18.88	3.516	A	0.9563
522	19.16	0.6021	A	0.9563
517.2	19.33	0.2928	A	0.9563
496.6	20.14	0.904	A	0.9563
490.6	20.38	1.113	A	0.9563
474.8	21.06	2.976	A	0.9563
473.8	21.11	0.5029	A	0.9563
449.2	22.26	0.1948	A	0.9563
439.7	22.74	1.96	A	0.9563
435.8	22.95	2.229	A	0.9563
417.4	23.96	2.68	A	0.9563
406.7	24.59	1.1	A	0.9563
383.1	26.1	0.9026	A	0.9563
357.4	27.98	1.387	A	0.9563
328.7	30.42	0.2965	A	0.9563
317.7	31.48	2.269	A	0.9563
306.8	32.59	0.8623	A	0.9563
269.5	37.1	0.1273	A	0.9563
267.6	37.37	1.437	A	0.9563
260.5	38.39	1.491	A	0.9563
224.1	44.62	0.5527	A	0.9563
202.3	49.42	0.1957	A	0.9563
196.6	50.86	1.011	A	0.9563
181.1	55.21	2.353	A	0.9563
148.5	67.34	0.6432	A	0.9563
132.4	75.52	0.0582	A	0.9563
100.6	99.36	0.6331	A	0.9563
88.25	113.3	0.2568	A	0.9563
77.82	128.5	0.0746	A	0.9563
48.49	206.2	0.0887	A	0.9563
34.86	286.9	0.1003	A	0.9563
25.8	387.6	0.0158	A	0.9563

Vibrations

Note(s):

# becke3lyp/4-31G opt=tight freq int=grid=ultrafine
# iop(5/13=1,5/22 1012,5/37=1) scf=novaracc

You are kindly asked to consider the following references for citation when using the database:

C.W. Bauschlicher, Jr., A. Ricca, C. Boersma, L.J. Allamandola, "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
C. Boersma, C.W. Bauschlicher, Jr., A. Ricca, A.L. Mattioda, J. Cami, E. Peeters, F. Sánchez de Armas, G. Puerta Saborido, D.M. Hudgins, and L.J. Allamandola, "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