NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3078	3.248	20.98	A₁	0.9597
3078	3.249	249.1	B₂	0.9597
3070	3.258	73.53	A₁	0.9597
3070	3.258	69.12	B₂	0.9597
3063	3.265	29.12	A₁	0.9597
3063	3.265	0.1293	B₂	0.9597
3056	3.272	34.3	A₁	0.9597
3056	3.273	6.366	B₂	0.9597
3055	3.273	17.21	A₁	0.9597
3054	3.274	58.95	A₁	0.9597
3053	3.275	4.482	B₂	0.9597
3053	3.276	25.34	B₂	0.9597
3052	3.276	5.361	A₁	0.9597
3051	3.278	0.5213	A₁	0.9597
3050	3.278	40.61	B₂	0.9597
3050	3.279	0.7163	B₂	0.9597
3049	3.28	9.73	A₁	0.9597
3049	3.28	42.36	B₂	0.9597
3048	3.28	0.0077	A₁	0.9597
3047	3.281	0.3685	A₁	0.9597
1626	6.149	0.0919	B₂	0.9691
1624	6.159	0.6753	A₁	0.9691
1611	6.207	2.446	A₁	0.9691
1606	6.228	181.3	B₂	0.9691
1588	6.296	26.95	A₁	0.9691
1584	6.314	0.5826	A₁	0.9691
1580	6.329	490.2	B₂	0.9691
1568	6.377	14.38	B₂	0.9691
1567	6.382	24.58	A₁	0.9691
1564	6.395	6.2	B₂	0.9691
1557	6.424	16.16	A₁	0.9691
1552	6.444	2.746	B₂	0.9691
1543	6.483	249.3	B₂	0.9691
1537	6.505	13.85	A₁	0.9691
1528	6.543	0.4043	A₁	0.9691
1513	6.608	232.4	B₂	0.9691
1499	6.672	0.0389	A₁	0.9691
1495	6.687	10.53	A₁	0.9691
1492	6.704	39.12	B₂	0.9691
1488	6.72	70.55	B₂	0.9691
1463	6.834	9.542	A₁	0.9691
1462	6.84	323.9	B₂	0.9691
1456	6.869	7.222	A₁	0.9691
1456	6.869	10.64	B₂	0.9691
1438	6.953	5.426	A₁	0.9691
1437	6.958	2.857	B₂	0.9691
1432	6.985	1.351	A₁	0.9691
1430	6.995	0.2989	A₁	0.9691
1420	7.044	28.7	B₂	0.9691
1416	7.064	143.2	B₂	0.9691
1411	7.085	12.5	A₁	0.9691
1405	7.116	1.145	B₂	0.9691
1404	7.125	67.64	B₂	0.9691
1400	7.144	4.728	A₁	0.9691
1392	7.183	30.88	B₂	0.9691
1385	7.219	2.18	B₂	0.9691
1384	7.223	1.925	A₁	0.9691
1380	7.246	203.7	B₂	0.9691
1379	7.25	0.3801	A₁	0.9691
1376	7.267	138.2	B₂	0.9691
1367	7.315	3.271	A₁	0.9691
1361	7.347	0.761	B₂	0.9691
1354	7.388	0.1602	A₁	0.9691
1352	7.398	2.622	B₂	0.9691
1346	7.43	3.424	A₁	0.9691
1339	7.467	2.235	A₁	0.9691
1334	7.495	14.95	B₂	0.9691
1330	7.517	34.73	A₁	0.9691
1313	7.618	16.2	A₁	0.9691
1310	7.631	5.796	B₂	0.9691
1297	7.709	3.179	A₁	0.9691
1295	7.72	46.65	B₂	0.9691
1272	7.86	52.68	B₂	0.9691
1269	7.882	17.41	A₁	0.9691
1261	7.932	8.542	A₁	0.9691
1257	7.953	110.7	B₂	0.9691
1251	7.991	44.43	B₂	0.9691
1228	8.145	0.0741	B₂	0.9691
1225	8.163	0.1744	A₁	0.9691
1206	8.291	1.904	A₁	0.9691
1191	8.396	38.57	B₂	0.9691
1187	8.422	1.775	A₁	0.9691
1186	8.429	123.1	B₂	0.9691
1184	8.446	19.76	A₁	0.9691
1175	8.512	0.8387	A₁	0.9691
1174	8.516	114.4	B₂	0.9691
1173	8.526	44.27	B₂	0.9691
1163	8.597	0.0732	A₁	0.9691
1160	8.622	57.92	B₂	0.9691
1153	8.673	4.919	A₁	0.9691
1151	8.689	89.12	B₂	0.9691
1137	8.798	75.23	B₂	0.9691
1101	9.086	0.2049	A₁	0.9691
1097	9.12	10.72	B₂	0.9691
1077	9.286	0.6347	A₁	0.9691
1074	9.315	3.381	B₂	0.9794
1071	9.339	16.2	B₂	0.9794
1068	9.364	0.7905	A₁	0.9794
1059	9.443	8.029	A₁	0.9794
1042	9.595	94.24	B₂	0.9794
1040	9.612	2.727	A₁	0.9794
1002	9.981	3.865	B₂	0.9794
957.9	10.44	0.0788	B₁	0.9794
957.8	10.44	0	A₂	0.9794
956.7	10.45	17.42	B₂	0.9794
951.7	10.51	2.376	B₁	0.9794
951.7	10.51	0	A₂	0.9794
940.7	10.63	2.841	A₁	0.9794
897.2	11.15	62.42	B₁	0.9794
895.7	11.16	0	A₂	0.9794
889.7	11.24	24.56	B₁	0.9794
881.3	11.35	49.82	B₂	0.9794
877.5	11.4	0	A₂	0.9794
876.9	11.4	102.3	B₁	0.9794
873.1	11.45	3.828	A₁	0.9794
868.1	11.52	0	A₂	0.9794
865.9	11.55	17.68	B₂	0.9794
853.9	11.71	30.99	B₁	0.9794
852.3	11.73	0.1362	A₁	0.9794
848.2	11.79	0	A₂	0.9794
842.4	11.87	0.1886	A₁	0.9794
833.5	12	6.345	B₁	0.9794
827.4	12.09	0.3048	B₁	0.9794
807.7	12.38	0	A₂	0.9794
800.2	12.5	72.89	B₂	0.9794
794.8	12.58	0	A₂	0.9794
792.4	12.62	0.018	B₁	0.9794
784.5	12.75	0.5362	A₁	0.9794
777.8	12.86	21.53	B₁	0.9794
772.4	12.95	0	A₂	0.9794
766.5	13.05	1.867	B₂	0.9794
766.2	13.05	0.403	A₁	0.9794
760.2	13.16	2.585	B₁	0.9794
744.1	13.44	9.924	B₂	0.9794
742.9	13.46	0.1292	A₁	0.9794
742.5	13.47	0	A₂	0.9794
742.1	13.48	1.506	B₁	0.9794
736.8	13.57	0	A₂	0.9794
736.7	13.57	31.35	B₁	0.9794
725.8	13.78	0.4574	B₁	0.9794
718.3	13.92	0.2596	A₁	0.9794
704.5	14.19	0	A₂	0.9794
689.5	14.5	26.49	B₂	0.9794
679.8	14.71	1.51	B₁	0.9794
673.8	14.84	0	A₂	0.9794
666.6	15	0.0003	B₁	0.9794
662.9	15.09	0	A₂	0.9794
662.6	15.09	0.9059	A₁	0.9794
656	15.24	0.0045	B₁	0.9794
652.8	15.32	81.89	B₂	0.9794
635.8	15.73	0	A₂	0.9794
627.8	15.93	24.24	B₂	0.9794
627.1	15.95	0.427	A₁	0.9794
623.5	16.04	0.2273	A₁	0.9794
617.3	16.2	0.206	B₁	0.9794
614.5	16.27	37.7	B₂	0.9794
601.5	16.63	0	A₂	0.9794
594.6	16.82	2.254	B₁	0.9794
592.5	16.88	0.2015	A₁	0.9794
591.3	16.91	0	A₂	0.9794
583.3	17.15	5.424	B₂	0.9794
573.3	17.44	2.312	B₂	0.9794
572.7	17.46	0	A₂	0.9794
569.3	17.56	4.953	B₁	0.9794
566.9	17.64	3.304	A₁	0.9794
559	17.89	1.462	B₁	0.9794
541.3	18.48	0.4719	A₁	0.9794
535.5	18.67	4.859	B₁	0.9794
535	18.69	0	A₂	0.9794
528.1	18.94	8.05	B₂	0.9794
528	18.94	0.0217	B₁	0.9794
524.9	19.05	0	A₂	0.9794
515.2	19.41	4.428	B₂	0.9794
513.2	19.49	1.705	B₁	0.9794
495.4	20.18	1.409	B₂	0.9794
489.8	20.42	0	A₂	0.9794
478.7	20.89	0.6305	A₁	0.9794
465.8	21.47	0.6918	A₁	0.9794
430.7	23.22	1.853	B₂	0.9794
430.5	23.23	0	A₂	0.9794
425.1	23.52	0.1524	B₁	0.9794
420.6	23.77	38.4	B₂	0.9794
400.8	24.95	2.051	A₁	0.9794
398.5	25.09	0.105	B₁	0.9794
397	25.19	0.9516	A₁	0.9794
377.2	26.51	0.1143	A₁	0.9794
374.9	26.67	3.011	B₂	0.9794
373.3	26.78	0	A₂	0.9794
367.2	27.23	0.9332	B₁	0.9794
355.3	28.15	0.0103	B₂	0.9794
347.7	28.76	0	A₂	0.9794
335.5	29.8	0.2193	B₁	0.9794
307.6	32.51	0.0817	B₁	0.9794
304.4	32.86	0	A₂	0.9794
303.4	32.95	0.0023	A₁	0.9794
300	33.34	1.439	B₂	0.9794
299.4	33.4	0	A₂	0.9794
279.1	35.83	0.4044	B₁	0.9794
266.4	37.54	0.1277	B₁	0.9794
265.8	37.63	0	A₂	0.9794
233.2	42.88	0.5179	B₁	0.9794
211.2	47.34	39.51	B₂	0.9794
209.9	47.64	0.985	B₁	0.9794
207.7	48.14	1.064	A₁	0.9794
206.1	48.51	0	A₂	0.9794
171.8	58.2	0	A₂	0.9794
147.5	67.8	0.4482	B₁	0.9794
135.7	73.71	0	A₂	0.9794
131.2	76.25	1.409	A₁	0.9794
112.5	88.91	0.6688	B₁	0.9794
104.7	95.5	0	A₂	0.9794
99.69	100.3	1.296	B₁	0.9794
66.85	149.6	0.1271	B₁	0.9794
60.5	165.3	0	A₂	0.9794
29.22	342.3	0	A₂	0.9794
22.8	438.6	0.618	B₁	0.9794

Vibrations

Note(s):

# b3lyp/6-31G* freq guess=check geom=check int=grid=ultrafine

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