NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3428	2.917	153.4	A₁	0.9595
3085	3.241	26.67	A₁	0.9595
3085	3.241	11.61	B₂	0.9595
3083	3.243	55.9	A₁	0.9595
3083	3.244	76.39	B₂	0.9595
3083	3.244	6.376	A₁	0.9595
3082	3.244	15.09	B₂	0.9595
3068	3.259	1.874	A₁	0.9595
3068	3.259	0.3758	B₂	0.9595
3066	3.262	1.024	?A	0.9595
3066	3.262	1.176	?A	0.9595
3065	3.262	6.889	A₁	0.9595
3065	3.263	9.456	B₂	0.9595
3063	3.264	0.7728	?A	0.9595
3063	3.265	11.61	?A	0.9595
3062	3.266	8.464	A₁	0.9595
3062	3.266	3.27	B₂	0.9595
3061	3.267	1.99	A₁	0.9595
1599	6.253	27.08	A₁	0.9523
1594	6.275	115.2	B₂	0.9523
1590	6.289	65.04	B₂	0.9523
1588	6.296	26.15	A₁	0.9523
1581	6.327	39.34	B₂	0.9523
1576	6.343	1.783	?A	0.9523
1573	6.356	41.84	?A	0.9523
1572	6.362	0.0924	A₁	0.9523
1570	6.369	191.6	A₁	0.9523
1558	6.417	1.866	B₂	0.9523
1554	6.435	6.968	A₁	0.9523
1545	6.472	0.4663	?A	0.9523
1545	6.473	66.42	?A	0.9523
1532	6.527	4.359	B₂	0.9523
1501	6.661	2.413	?A	0.9523
1501	6.664	14.55	?A	0.9523
1491	6.705	53.73	B₂	0.9523
1481	6.752	0.0035	A₁	0.9523
1471	6.799	5.194	A₁	0.9523
1470	6.802	4.483	B₂	0.9523
1464	6.833	1.12	B₂	0.9523
1458	6.857	8.038	A₁	0.9523
1453	6.882	0.004	A₁	0.9523
1446	6.917	2.869	A₁	0.9523
1443	6.93	0.6837	B₂	0.9523
1438	6.955	0.0032	B₂	0.9523
1436	6.962	1.65	A₁	0.9523
1428	7.002	1.313	B₂	0.9523
1415	7.066	0.2281	A₁	0.9523
1412	7.08	0.0314	B₂	0.9523
1407	7.106	1.106	B₂	0.9523
1397	7.158	4.258	A₁	0.9523
1394	7.175	3.348	B₂	0.9523
1390	7.193	0.2069	A₁	0.9523
1388	7.206	4.833	A₁	0.9523
1382	7.235	1.153	B₂	0.9523
1382	7.237	6.233	B₂	0.9523
1380	7.245	0.5172	B₂	0.9523
1377	7.264	0.0419	B₂	0.9523
1374	7.279	16.61	B₂	0.9523
1365	7.325	0.4356	?A	0.9523
1362	7.341	4.498	?A	0.9523
1353	7.39	27.33	A₁	0.9523
1351	7.402	2.154	B₂	0.9523
1343	7.444	10.22	?A	0.9523
1338	7.473	10.97	?A	0.9523
1325	7.549	150.2	A₁	0.9523
1314	7.61	0.0168	A₁	0.9523
1308	7.644	13.07	A₁	0.9523
1307	7.65	16.81	B₂	0.9523
1299	7.697	114.4	B₂	0.9523
1282	7.799	21.29	B₂	0.9523
1282	7.803	80	A₁	0.9523
1266	7.9	11.88	B₂	0.9523
1264	7.912	71.67	A₁	0.9523
1262	7.921	15.84	A₁	0.9523
1262	7.926	4.74	B₂	0.9523
1251	7.995	21.68	A₁	0.9523
1248	8.01	1.029	B₂	0.9523
1232	8.114	1.063	B₂	0.9523
1230	8.13	3.894	A₁	0.9523
1203	8.312	0.0266	B₂	0.9523
1197	8.353	0.9269	A₁	0.9523
1190	8.406	5.52	B₂	0.9523
1188	8.415	4.079	A₁	0.9523
1182	8.462	73	A₁	0.9523
1165	8.58	12.2	B₂	0.9523
1164	8.594	43.51	A₁	0.9523
1163	8.599	53.73	B₂	0.9523
1147	8.722	1.997	B₂	0.9523
1145	8.732	0.6066	A₁	0.9523
1120	8.929	8.154	A₁	0.9523
1110	9.012	1.011	A₁	0.9523
1107	9.037	0.1201	B₂	0.9523
1088	9.193	0.0061	B₂	0.9523
1084	9.222	0.2872	B₂	0.9523
1025	9.757	3.002	B₂	0.9563
1021	9.799	4.059	A₁	0.9563
994.5	10.06	0.6105	A₁	0.9563
987.8	10.12	3.794	A₁	0.9563
987.1	10.13	0.0017	B₁	0.9563
985.4	10.15	0	A₂	0.9563
983.8	10.16	5.514	B₂	0.9563
983.7	10.17	0.0342	B₁	0.9563
981.3	10.19	0	A₂	0.9563
976.9	10.24	0.6943	B₂	0.9563
976	10.25	0.3118	B₁	0.9563
974.5	10.26	0.462	A₁	0.9563
974.4	10.26	0	A₂	0.9563
916.7	10.91	147.6	B₁	0.9563
909.5	11	0	A₂	0.9563
906.5	11.03	63.59	B₁	0.9563
898.1	11.14	0	A₂	0.9563
896.1	11.16	2.067	B₁	0.9563
884.4	11.31	0.6241	A₁	0.9563
859.3	11.64	69.58	B₁	0.9563
858.7	11.65	0.0374	B₂	0.9563
837.7	11.94	4.603	B₂	0.9563
836.5	11.96	1.597	?A	0.9563
836.4	11.96	3.438	?A	0.9563
833.4	12	0.0303	A₁	0.9563
824.7	12.13	0	A₂	0.9563
817	12.24	3.222	B₁	0.9563
815.3	12.27	0	A₂	0.9563
813.8	12.29	0.0066	A₁	0.9563
809.3	12.36	0.065	B₂	0.9563
805.6	12.41	13.85	B₁	0.9563
796.6	12.55	0	A₂	0.9563
790.8	12.65	54.52	B₁	0.9563
779.7	12.83	0	A₂	0.9563
778.1	12.85	2.067	B₁	0.9563
771.8	12.96	0	A₂	0.9563
770.6	12.98	0.4235	B₁	0.9563
759.4	13.17	0	A₂	0.9563
752.4	13.29	0.0482	B₂	0.9563
748.3	13.36	0.3709	B₂	0.9563
747.6	13.38	1.26	A₁	0.9563
746.1	13.4	12.77	B₁	0.9563
729.8	13.7	9.886	B₁	0.9563
723.1	13.83	27.7	B₁	0.9563
717.8	13.93	0.9423	A₁	0.9563
703	14.23	0	A₂	0.9563
700.2	14.28	3.867	B₁	0.9563
695.5	14.38	1.086	B₁	0.9563
695	14.39	0	A₂	0.9563
654.4	15.28	0.438	?A	0.9563
653.5	15.3	0.4789	?A	0.9563
650.2	15.38	3.575	?A	0.9563
648.8	15.41	3.605	?A	0.9563
628.5	15.91	0.6941	A₁	0.9563
623.9	16.03	0.0354	?A	0.9563
623.6	16.03	0	A₂	0.9563
622.6	16.06	1.331	?A	0.9563
618.2	16.18	3.259	B₁	0.9563
615.5	16.25	0.766	B₁	0.9563
610.3	16.38	0	A₂	0.9563
609	16.42	0.0726	B₁	0.9563
597.2	16.74	0.1036	?A	0.9563
595.3	16.8	0.2645	?A	0.9563
583.7	17.13	0	A₂	0.9563
574.2	17.42	0	A₂	0.9563
564.8	17.71	16.09	B₁	0.9563
562.1	17.79	0	A₂	0.9563
561.1	17.82	16.32	B₁	0.9563
559.8	17.86	1.172	A₁	0.9563
557.9	17.92	0.39	B₂	0.9563
534.5	18.71	0.6476	B₂	0.9563
533.8	18.74	0.0594	B₂	0.9563
532	18.8	0.0896	B₁	0.9563
528.6	18.92	0	A₂	0.9563
505.2	19.79	2.327	B₂	0.9563
499	20.04	2.223	A₁	0.9563
493.4	20.27	0.5896	B₂	0.9563
481.3	20.78	0.519	A₁	0.9563
466.4	21.44	0.2022	?A	0.9563
464.9	21.51	0.287	?A	0.9563
462.7	21.61	0.3326	B₁	0.9563
444.4	22.5	0	A₂	0.9563
440.8	22.68	0.5968	B₁	0.9563
393.2	25.43	0	A₂	0.9563
389.8	25.66	0.1561	B₁	0.9563
386.1	25.9	0.1498	A₁	0.9563
381.2	26.23	0	A₂	0.9563
376.1	26.59	0.3324	B₁	0.9563
371.9	26.89	0.02	B₂	0.9563
370.9	26.96	0.652	A₁	0.9563
368.5	27.14	0.0223	B₁	0.9563
352.8	28.34	0	A₂	0.9563
342.9	29.17	0.147	B₁	0.9563
342.5	29.2	0.3873	B₂	0.9563
318.7	31.38	0.0046	A₁	0.9563
307.9	32.47	0	A₂	0.9563
286.2	34.95	1.668	B₁	0.9563
282.2	35.44	0	A₂	0.9563
265	37.73	4.452	B₂	0.9563
263.8	37.91	5.826	A₁	0.9563
250.2	39.96	0.842	?A	0.9563
248.7	40.2	1.99	?A	0.9563
231.1	43.28	0.5064	B₁	0.9563
227.6	43.94	0	A₂	0.9563
226.4	44.17	6.608	B₁	0.9563
216.4	46.21	0.2064	B₁	0.9563
216	46.29	0	A₂	0.9563
145.2	68.87	0	A₂	0.9563
145	68.98	0.1144	B₁	0.9563
126.8	78.89	0	A₂	0.9563
125.8	79.5	0.0563	B₁	0.9563
103.2	96.91	0.1081	B₁	0.9563
78.61	127.2	0	A₂	0.9563
51.62	193.7	5.226	B₁	0.9563
42.39	235.9	0	A₂	0.9563
41.93	238.5	0.5001	B₁	0.9563

Vibrations

Note(s):

# becke3lyp/4-31G 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