NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3096	3.229	17.49	A₁	0.9595
3095	3.231	21.9	A₁	0.9595
3095	3.231	8.022	B₂	0.9595
3095	3.231	1.507	B₂	0.9595
3093	3.233	0.1216	A₁	0.9595
3093	3.233	18.9	B₂	0.9595
3079	3.247	0.0085	A₁	0.9595
3079	3.247	0.2378	A₁	0.9595
3079	3.248	0.1252	B₂	0.9595
3079	3.248	0.4631	B₂	0.9595
3078	3.249	0.058	A₁	0.9595
3078	3.249	0.101	B₂	0.9595
3076	3.251	3.65	A₁	0.9595
3074	3.253	4.422	B₂	0.9595
3074	3.253	1.069	A₁	0.9595
3072	3.255	0.4482	A₁	0.9595
3072	3.255	2.529	B₂	0.9595
3069	3.258	0.3898	A₁	0.9595
3069	3.258	0.261	B₂	0.9595
1587	6.303	4.801	A₁	0.9523
1580	6.331	17.04	A₁	0.9523
1575	6.351	563.9	B₂	0.9523
1569	6.372	304.7	A₁	0.9523
1564	6.392	377.6	A₁	0.9523
1564	6.394	85.43	B₂	0.9523
1561	6.405	2.029	B₂	0.9523
1559	6.415	0.4951	A₁	0.9523
1546	6.467	21.43	A₁	0.9523
1542	6.483	392.2	B₂	0.9523
1540	6.495	81.77	B₂	0.9523
1532	6.526	138.1	A₁	0.9523
1525	6.559	51.98	B₂	0.9523
1519	6.585	5.079	A₁	0.9523
1510	6.625	124.4	B₂	0.9523
1500	6.667	3.823	A₁	0.9523
1492	6.704	2.11	B₂	0.9523
1482	6.748	398	B₂	0.9523
1477	6.769	27.08	A₁	0.9523
1472	6.795	133.4	B₂	0.9523
1469	6.807	102.4	A₁	0.9523
1455	6.873	52.05	A₁	0.9523
1454	6.879	118.2	B₂	0.9523
1447	6.909	43.57	B₂	0.9523
1446	6.918	5.882	A₁	0.9523
1440	6.943	4.39	A₁	0.9523
1440	6.946	6.649	B₂	0.9523
1429	6.998	10.33	A₁	0.9523
1425	7.016	288.7	B₂	0.9523
1420	7.041	0.6029	A₁	0.9523
1418	7.052	10.79	B₂	0.9523
1415	7.068	27.92	A₁	0.9523
1411	7.086	96.06	B₂	0.9523
1406	7.115	0.0724	B₂	0.9523
1394	7.173	4.849	A₁	0.9523
1391	7.188	0.3106	B₂	0.9523
1384	7.224	119.9	A₁	0.9523
1383	7.229	7.87	A₁	0.9523
1381	7.243	5.657	B₂	0.9523
1379	7.252	39.89	B₂	0.9523
1375	7.272	0.5088	B₂	0.9523
1372	7.29	1.875	B₂	0.9523
1370	7.302	1.982	A₁	0.9523
1364	7.331	5.427	A₁	0.9523
1355	7.379	2.587	A₁	0.9523
1353	7.392	188.1	B₂	0.9523
1350	7.407	93.64	A₁	0.9523
1345	7.436	79.34	B₂	0.9523
1344	7.438	9.27	A₁	0.9523
1333	7.502	1.446	B₂	0.9523
1324	7.553	176.8	A₁	0.9523
1323	7.556	507.9	B₂	0.9523
1316	7.597	76.58	A₁	0.9523
1311	7.626	85.45	B₂	0.9523
1304	7.669	24.13	B₂	0.9523
1301	7.684	24.21	A₁	0.9523
1276	7.839	0.7064	B₂	0.9523
1273	7.854	0.1147	A₁	0.9523
1267	7.892	55.82	A₁	0.9523
1264	7.911	16.38	A₁	0.9523
1255	7.968	398.3	B₂	0.9523
1252	7.989	40.52	B₂	0.9523
1246	8.024	38.97	A₁	0.9523
1229	8.134	95.23	B₂	0.9523
1219	8.201	0.5529	A₁	0.9523
1215	8.228	7.453	B₂	0.9523
1208	8.279	2.372	A₁	0.9523
1194	8.373	90.96	B₂	0.9523
1192	8.389	4.945	A₁	0.9523
1188	8.414	198.4	A₁	0.9523
1188	8.418	7.566	B₂	0.9523
1180	8.478	94.6	A₁	0.9523
1176	8.501	31.87	B₂	0.9523
1158	8.632	63.21	B₂	0.9523
1156	8.649	338.9	B₂	0.9523
1153	8.671	0.1274	A₁	0.9523
1140	8.769	380.4	B₂	0.9523
1130	8.849	14.78	B₂	0.9523
1123	8.903	0.3769	A₁	0.9523
1115	8.967	0.0233	A₁	0.9523
1096	9.125	0.7227	B₂	0.9523
1083	9.233	1.085	A₁	0.9523
1069	9.355	5.971	B₂	0.9523
1030	9.709	3.404	A₁	0.9563
1023	9.772	0.2155	A₁	0.9563
1003	9.974	0.0006	B₁	0.9563
1001	9.989	8.897	B₂	0.9563
996.3	10.04	0.0575	B₁	0.9563
994.1	10.06	0	A₂	0.9563
991.8	10.08	0.0796	B₁	0.9563
990.4	10.1	0	A₂	0.9563
988.8	10.11	0	A₂	0.9563
986.4	10.14	19.97	B₂	0.9563
984.3	10.16	0.3476	A₁	0.9563
973.9	10.27	21	A₁	0.9563
943.7	10.6	117.5	B₁	0.9563
940.7	10.63	0	A₂	0.9563
933.7	10.71	0.4753	B₂	0.9563
925.7	10.8	79.18	B₁	0.9563
916.7	10.91	0	A₂	0.9563
909.6	10.99	1.133	B₁	0.9563
908.2	11.01	0.0909	B₂	0.9563
895.7	11.16	6.254	B₁	0.9563
894.5	11.18	4.884	A₁	0.9563
891.9	11.21	0	A₂	0.9563
853.7	11.71	14.27	A₁	0.9563
850.7	11.76	45.09	B₁	0.9563
846.6	11.81	2.141	B₂	0.9563
838.9	11.92	0.2147	A₁	0.9563
829.5	12.06	11	B₂	0.9563
829	12.06	0	A₂	0.9563
818.9	12.21	1.97	B₁	0.9563
808.7	12.37	0	A₂	0.9563
803.9	12.44	2.008	B₂	0.9563
798.1	12.53	0	A₂	0.9563
797.7	12.54	39.71	B₁	0.9563
795.5	12.57	3.836	A₁	0.9563
778.1	12.85	0.7966	B₁	0.9563
775.5	12.89	5.178	A₁	0.9563
769.9	12.99	0.2243	B₁	0.9563
767.3	13.03	0.0239	B₂	0.9563
766.1	13.05	0	A₂	0.9563
765.1	13.07	0.2294	B₁	0.9563
760.1	13.16	0	A₂	0.9563
747.6	13.38	0	A₂	0.9563
746.9	13.39	2.479	B₂	0.9563
744.2	13.44	4.761	B₁	0.9563
730	13.7	4.174	A₁	0.9563
722.9	13.83	1.594	B₁	0.9563
718.1	13.93	0.6618	B₂	0.9563
708.3	14.12	0	A₂	0.9563
707.6	14.13	9.154	B₁	0.9563
705	14.18	1.304	A₁	0.9563
697.6	14.33	0	A₂	0.9563
692.9	14.43	0.0021	B₁	0.9563
685.7	14.58	0.7079	B₁	0.9563
678.2	14.74	0.0118	A₁	0.9563
657	15.22	0	A₂	0.9563
655.7	15.25	1.181	B₂	0.9563
650.9	15.36	0.3929	B₂	0.9563
641.2	15.6	0.3113	A₁	0.9563
630.3	15.87	0.0066	A₁	0.9563
620.1	16.13	1.476	A₁	0.9563
619.6	16.14	0.482	B₂	0.9563
616.4	16.22	0.0026	B₁	0.9563
608.2	16.44	9.763	B₁	0.9563
606.1	16.5	0	A₂	0.9563
605	16.53	0.4911	B₁	0.9563
597	16.75	0	A₂	0.9563
592.5	16.88	0.3841	B₂	0.9563
591.4	16.91	1.624	A₁	0.9563
573.3	17.44	0.5298	B₁	0.9563
571.6	17.49	0	A₂	0.9563
563.1	17.76	13.33	B₁	0.9563
561.8	17.8	0.0274	B₂	0.9563
558	17.92	0	A₂	0.9563
555.4	18.01	0.2072	B₂	0.9563
552.6	18.1	13.05	B₁	0.9563
549	18.22	0	A₂	0.9563
545	18.35	0.4848	A₁	0.9563
526.6	18.99	0.0577	B₂	0.9563
526	19.01	7.22	A₁	0.9563
519.9	19.24	0.0001	B₁	0.9563
516.3	19.37	0.1224	B₂	0.9563
487.9	20.5	1.668	B₂	0.9563
482.6	20.72	6.207	A₁	0.9563
482.6	20.72	0	A₂	0.9563
477.7	20.93	7.653	A₁	0.9563
466.3	21.45	0.0171	B₂	0.9563
447.5	22.35	0.0275	B₁	0.9563
443.6	22.54	0	A₂	0.9563
442.1	22.62	0.4117	A₁	0.9563
414.3	24.14	0.0079	B₂	0.9563
410.1	24.38	0.0368	B₁	0.9563
398.9	25.07	1.562	A₁	0.9563
391.7	25.53	0	A₂	0.9563
391.5	25.54	2.32	B₁	0.9563
386	25.91	0	A₂	0.9563
379	26.39	0.5786	B₁	0.9563
371.2	26.94	4.189	A₁	0.9563
361.4	27.67	0.0272	B₁	0.9563
357	28.01	0	A₂	0.9563
339.7	29.43	2.861	B₂	0.9563
323.5	30.91	0.244	B₂	0.9563
323.1	30.95	0.0017	B₁	0.9563
320.8	31.17	0	A₂	0.9563
304.8	32.81	0.0025	A₁	0.9563
292.5	34.19	0	A₂	0.9563
289.7	34.51	0.3629	B₁	0.9563
271.8	36.79	7.596	A₁	0.9563
256.6	38.98	1.184	B₁	0.9563
247.8	40.35	0	A₂	0.9563
240.4	41.6	5.109	B₂	0.9563
232.4	43.03	4.135	A₁	0.9563
228	43.86	0	A₂	0.9563
225	44.44	7.124	B₁	0.9563
216.5	46.19	0.0937	B₂	0.9563
213.4	46.85	0.7478	B₁	0.9563
186.5	53.63	0	A₂	0.9563
169.5	59	1.323	B₁	0.9563
142.7	70.06	0.1056	B₁	0.9563
130.6	76.55	0	A₂	0.9563
117.8	84.89	0	A₂	0.9563
113.1	88.4	0.1068	B₁	0.9563
84.41	118.5	0.5797	B₁	0.9563
71.56	139.7	0	A₂	0.9563
49.93	200.3	6.526	B₁	0.9563
39.88	250.8	0	A₂	0.9563
33.2	301.2	0.8795	B₁	0.9563

Vibrations

Note(s):

# becke3lyp/4-31G freq geom=check guess=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