NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3072	3.255	0.7143	A₁	0.9597
3072	3.255	176.8	B₂	0.9597
3056	3.272	35.5	A₁	0.9597
3056	3.272	35.81	B₂	0.9597
3052	3.277	8.676	A₁	0.9597
3051	3.277	45.2	B₂	0.9597
3050	3.279	165.1	A₁	0.9597
3049	3.28	55.69	B₂	0.9597
3048	3.281	203.1	A₁	0.9597
3047	3.282	23.98	B₂	0.9597
3039	3.291	1.032	A₁	0.9597
3038	3.291	41.07	B₂	0.9597
3033	3.297	17.41	A₁	0.9597
3031	3.3	15.4	A₁	0.9597
3029	3.302	9.482	B₂	0.9597
3028	3.303	2.64	A₁	0.9597
3024	3.307	71.39	B₂	0.9597
3024	3.307	17.63	A₁	0.9597
1625	6.154	2.172	A₁	0.9691
1619	6.176	118.3	B₂	0.9691
1611	6.209	49.53	A₁	0.9691
1598	6.256	58.98	B₂	0.9691
1595	6.269	15.69	A₁	0.9691
1593	6.279	0.2106	A₁	0.9691
1581	6.324	0.222	B₂	0.9691
1574	6.353	23.69	B₂	0.9691
1573	6.357	426	A₁	0.9691
1563	6.4	31.56	B₂	0.9691
1545	6.472	6.189	B₂	0.9691
1532	6.529	28.55	A₁	0.9691
1526	6.554	9.601	B₂	0.9691
1519	6.585	4.189	A₁	0.9691
1510	6.623	45.7	A₁	0.9691
1498	6.673	53.51	B₂	0.9691
1495	6.688	56.45	A₁	0.9691
1485	6.735	13.63	A₁	0.9691
1474	6.783	6.538	A₁	0.9691
1467	6.816	10.91	B₂	0.9691
1461	6.843	24.89	B₂	0.9691
1453	6.884	18.6	A₁	0.9691
1442	6.936	11.88	B₂	0.9691
1441	6.938	11.09	A₁	0.9691
1433	6.98	78.49	A₁	0.9691
1432	6.986	3.447	B₂	0.9691
1417	7.055	3.784	A₁	0.9691
1416	7.061	4.969	B₂	0.9691
1409	7.098	89.91	B₂	0.9691
1398	7.154	18.99	B₂	0.9691
1386	7.216	2.327	B₂	0.9691
1382	7.236	49.19	A₁	0.9691
1381	7.242	11.6	B₂	0.9691
1371	7.292	10.18	B₂	0.9691
1371	7.294	42.06	B₂	0.9691
1361	7.347	2.216	A₁	0.9691
1353	7.39	49.88	B₂	0.9691
1352	7.395	104.8	A₁	0.9691
1352	7.398	118.5	A₁	0.9691
1349	7.411	30.79	B₂	0.9691
1348	7.418	35.29	A₁	0.9691
1345	7.435	2.599	A₁	0.9691
1329	7.523	84.27	A₁	0.9691
1322	7.566	61.67	B₂	0.9691
1316	7.598	89.74	B₂	0.9691
1307	7.653	88.33	A₁	0.9691
1296	7.715	5.657	B₂	0.9691
1292	7.737	73.54	A₁	0.9691
1286	7.774	25.79	A₁	0.9691
1277	7.833	0.7548	A₁	0.9691
1274	7.847	87.41	B₂	0.9691
1269	7.882	226.4	A₁	0.9691
1268	7.885	19.3	B₂	0.9691
1257	7.953	36.43	B₂	0.9691
1253	7.981	310.7	A₁	0.9691
1231	8.123	367.2	B₂	0.9691
1229	8.135	60.51	B₂	0.9691
1226	8.155	94.86	A₁	0.9691
1209	8.271	0.1134	B₂	0.9691
1209	8.272	77.41	A₁	0.9691
1189	8.411	58.91	B₂	0.9691
1178	8.486	0.4824	B₂	0.9691
1176	8.506	68.74	A₁	0.9691
1172	8.535	2.534	A₁	0.9691
1163	8.598	40.38	A₁	0.9691
1155	8.655	10.37	B₂	0.9691
1144	8.738	94.04	A₁	0.9691
1140	8.769	5.011	B₂	0.9691
1138	8.79	0.9268	A₁	0.9691
1131	8.845	33.74	B₂	0.9691
1105	9.048	31.94	B₂	0.9691
1101	9.082	13.36	A₁	0.9691
1099	9.099	7.19	A₁	0.9691
1083	9.23	0.3273	B₂	0.9691
1078	9.272	1.255	B₂	0.9691
1024	9.769	13.19	B₂	0.9794
1021	9.79	0.5764	A₁	0.9794
990.3	10.1	0.0344	A₁	0.9794
979.6	10.21	1.582	A₁	0.9794
979.2	10.21	3.317	B₂	0.9794
973.9	10.27	53.4	B₂	0.9794
969.8	10.31	7.971	A₁	0.9794
930	10.75	0.0854	B₁	0.9794
929.9	10.75	0	A₂	0.9794
924.2	10.82	0.055	B₁	0.9794
922.1	10.84	0	A₂	0.9794
893.8	11.19	0.8189	B₁	0.9794
892	11.21	0	A₂	0.9794
875.8	11.42	345.9	B₂	0.9794
872.1	11.47	0.2628	A₁	0.9794
840.8	11.89	96.77	B₁	0.9794
839.6	11.91	188.3	B₂	0.9794
832.9	12.01	9.786	A₁	0.9794
827.5	12.08	7.031	B₂	0.9794
826.1	12.11	0	A₂	0.9794
826	12.11	4.894	A₁	0.9794
823.3	12.15	125.3	B₁	0.9794
819.9	12.2	138	B₂	0.9794
816.2	12.25	2.261	B₁	0.9794
812.1	12.31	89.28	B₂	0.9794
810.9	12.33	0	A₂	0.9794
809.6	12.35	0.3469	A₁	0.9794
801	12.48	0.0941	B₁	0.9794
793.6	12.6	0	A₂	0.9794
781.5	12.8	0	A₂	0.9794
775.3	12.9	0.2992	B₁	0.9794
759.6	13.16	0	A₂	0.9794
756.5	13.22	1.523	B₁	0.9794
747.9	13.37	2.061	B₂	0.9794
747.7	13.37	2.833	B₁	0.9794
742.5	13.47	0	A₂	0.9794
741.6	13.48	1.279	B₁	0.9794
739.4	13.52	0.0191	A₁	0.9794
737.1	13.57	0	A₂	0.9794
727.7	13.74	0.001	B₁	0.9794
726.7	13.76	3.821	B₂	0.9794
717.6	13.93	6.726	B₁	0.9794
707.9	14.13	2.079	A₁	0.9794
703.2	14.22	0	A₂	0.9794
692.3	14.44	2.686	B₁	0.9794
671.9	14.88	0.0553	B₁	0.9794
657.9	15.2	0	A₂	0.9794
650.3	15.38	7.492	A₁	0.9794
644.4	15.52	0	A₂	0.9794
643.6	15.54	0.0296	B₂	0.9794
642.7	15.56	5.628	A₁	0.9794
642.3	15.57	11.47	B₂	0.9794
620.6	16.11	0.2034	A₁	0.9794
620.5	16.11	0.1194	B₁	0.9794
618	16.18	8.206	B₂	0.9794
616	16.23	2.874	A₁	0.9794
606.9	16.48	0	A₂	0.9794
599.8	16.67	0.1801	B₁	0.9794
595.5	16.79	0.0056	B₁	0.9794
591.4	16.91	0.0005	A₁	0.9794
587.7	17.02	18.97	B₂	0.9794
587.5	17.02	0	A₂	0.9794
576.9	17.33	0	A₂	0.9794
565.6	17.68	0.5739	B₁	0.9794
564.2	17.72	0.005	B₁	0.9794
561.6	17.81	1.085	A₁	0.9794
558.2	17.91	33.15	B₂	0.9794
557.3	17.94	8.977	B₁	0.9794
552.5	18.1	0	A₂	0.9794
551.4	18.14	4.793	B₁	0.9794
534	18.73	6.402	B₂	0.9794
524.9	19.05	0.0316	B₂	0.9794
518.1	19.3	0	A₂	0.9794
512.9	19.5	0	A₂	0.9794
499.6	20.01	0.5375	B₁	0.9794
493.2	20.27	0.6891	B₂	0.9794
490.5	20.39	4.123	A₁	0.9794
483.7	20.67	0.0857	B₂	0.9794
480.8	20.8	0.0166	A₁	0.9794
461.4	21.67	1.349	A₁	0.9794
457.2	21.87	2.511	B₂	0.9794
439.2	22.77	0.031	B₁	0.9794
426.7	23.44	0	A₂	0.9794
423.5	23.61	0.0171	B₁	0.9794
382.5	26.15	0	A₂	0.9794
377.8	26.47	0.4101	A₁	0.9794
376.2	26.58	0.082	B₁	0.9794
372.1	26.87	0.4267	A₁	0.9794
365.6	27.35	0.0004	B₁	0.9794
363.3	27.52	0	A₂	0.9794
360.4	27.74	0.2031	B₁	0.9794
358.9	27.86	18.78	B₂	0.9794
343.8	29.08	0	A₂	0.9794
339.9	29.42	9.769	B₂	0.9794
322.6	31	0.0538	A₁	0.9794
321.7	31.09	0.0188	B₁	0.9794
296.3	33.75	0	A₂	0.9794
279.5	35.78	0	A₂	0.9794
271.8	36.8	0.0979	B₁	0.9794
263.6	37.94	41.43	A₁	0.9794
262.9	38.03	15.01	B₂	0.9794
247.2	40.46	0.0001	A₁	0.9794
233.8	42.76	15	B₂	0.9794
229.8	43.52	0	A₂	0.9794
228.7	43.72	0.0123	B₁	0.9794
212.7	47.02	4.138	B₁	0.9794
203.8	49.06	0.1677	B₁	0.9794
202.3	49.44	0	A₂	0.9794
133.8	74.73	0.0458	B₁	0.9794
133.7	74.82	0	A₂	0.9794
132.4	75.53	0	A₂	0.9794
128.1	78.09	0.1701	B₁	0.9794
92.34	108.3	0.0579	B₁	0.9794
67.54	148.1	0	A₂	0.9794
60.86	164.3	0.3922	B₁	0.9794
35.1	284.9	0	A₂	0.9794
33.64	297.3	0.3138	B₁	0.9794

Vibrations

Note(s):

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

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