NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3095	3.231	15.8	A₁	0.9595
3095	3.231	12.94	B₂	0.9595
3095	3.231	0.702	A₁	0.9595
3095	3.231	10.62	B₂	0.9595
3092	3.234	8.51	A₁	0.9595
3092	3.234	2.559	B₂	0.9595
3080	3.247	0.0134	A₁	0.9595
3080	3.247	0.0115	B₂	0.9595
3079	3.247	0.0041	A₁	0.9595
3079	3.248	0.0917	B₂	0.9595
3077	3.25	2.066	A₁	0.9595
3077	3.25	0.0533	B₂	0.9595
3075	3.252	3.568	A₁	0.9595
3075	3.252	3.606	B₂	0.9595
3075	3.252	0.0016	A₁	0.9595
3072	3.255	0.0972	A₁	0.9595
3072	3.255	1.512	B₂	0.9595
2905	3.442	0.1812	B₁	0.9595
2884	3.468	11.59	A₁	0.9595
1584	6.313	7.842	A₁	0.9523
1573	6.358	28.6	A₁	0.9523
1568	6.378	801	B₂	0.9523
1567	6.383	563.5	A₁	0.9523
1564	6.392	2.586	B₂	0.9523
1559	6.413	0.0263	A₁	0.9523
1551	6.447	41.73	A₁	0.9523
1550	6.451	8.784	B₂	0.9523
1539	6.498	400.7	B₂	0.9523
1537	6.505	4.902	A₁	0.9523
1534	6.519	0.0592	B₂	0.9523
1528	6.543	6.533	A₁	0.9523
1523	6.566	41.53	B₂	0.9523
1508	6.63	144.2	B₂	0.9523
1496	6.686	25.28	A₁	0.9523
1488	6.718	260	B₂	0.9523
1486	6.73	14.35	A₁	0.9523
1477	6.772	245	B₂	0.9523
1466	6.819	1.321	A₁	0.9523
1466	6.823	229.9	B₂	0.9523
1450	6.898	8.711	A₁	0.9523
1448	6.904	10.19	A₁	0.9523
1444	6.926	2.598	B₂	0.9523
1443	6.93	6.947	A₁	0.9523
1431	6.986	6.375	A₁	0.9523
1431	6.986	156.5	B₂	0.9523
1425	7.017	241.4	B₂	0.9523
1414	7.072	0.0063	B₂	0.9523
1412	7.084	0.5093	A₁	0.9523
1409	7.097	93.21	B₂	0.9523
1399	7.148	13.53	B₂	0.9523
1397	7.16	44.07	A₁	0.9523
1386	7.214	91.75	A₁	0.9523
1383	7.229	58.77	B₂	0.9523
1382	7.237	2.455	A₁	0.9523
1376	7.267	5.369	B₂	0.9523
1373	7.282	25.57	B₂	0.9523
1372	7.289	0.0123	A₁	0.9523
1369	7.303	0.5082	B₂	0.9523
1366	7.322	33.82	A₁	0.9523
1359	7.358	0.2141	A₁	0.9523
1359	7.359	3.663	B₂	0.9523
1347	7.427	46.1	A₁	0.9523
1345	7.434	170.9	A₁	0.9523
1343	7.447	298.5	B₂	0.9523
1334	7.497	284.9	B₂	0.9523
1326	7.541	116.2	A₁	0.9523
1323	7.558	256.9	B₂	0.9523
1312	7.621	10.06	A₁	0.9523
1303	7.673	5.993	B₂	0.9523
1299	7.695	2.941	A₁	0.9523
1290	7.753	25.76	B₂	0.9523
1275	7.843	4.806	B₂	0.9523
1273	7.854	51.17	A₁	0.9523
1269	7.878	40.95	A₁	0.9523
1261	7.931	0.2604	A₁	0.9523
1257	7.957	332.8	B₂	0.9523
1253	7.981	271.3	B₂	0.9523
1232	8.115	0.4702	B₂	0.9523
1232	8.119	1.971	A₁	0.9523
1208	8.28	0.0925	A₁	0.9523
1205	8.296	3.427	B₂	0.9523
1197	8.357	0	A₂	0.9523
1193	8.385	127	A₁	0.9523
1192	8.39	2.175	A₁	0.9523
1192	8.392	24.61	B₂	0.9523
1182	8.463	11.73	B₂	0.9523
1173	8.523	15.48	A₁	0.9523
1171	8.537	224.9	B₂	0.9523
1165	8.587	30.43	A₁	0.9523
1157	8.646	421.7	B₂	0.9523
1148	8.714	1.308	A₁	0.9523
1147	8.715	112.2	B₂	0.9523
1114	8.98	1.927	A₁	0.9523
1108	9.023	0.7755	B₂	0.9523
1095	9.134	15.57	A₁	0.9523
1092	9.157	1.367	B₂	0.9523
1084	9.228	3.387	B₂	0.9523
1022	9.787	0.0063	A₁	0.9563
1016	9.845	0.0831	B₂	0.9563
997.7	10.02	0.0166	B₁	0.9563
995.8	10.04	0.0568	B₁	0.9563
995.7	10.04	0	A₂	0.9563
992.5	10.08	0	A₂	0.9563
991.4	10.09	0.2018	B₁	0.9563
989.7	10.1	0	A₂	0.9563
987.9	10.12	7.461	A₁	0.9563
983.7	10.17	16.82	B₂	0.9563
980.1	10.2	13.95	A₁	0.9563
962.6	10.39	10.9	B₂	0.9563
959.1	10.43	0.0046	A₁	0.9563
934.6	10.7	146.5	B₁	0.9563
927.6	10.78	39.17	B₁	0.9563
926.5	10.79	0	A₂	0.9563
914.6	10.93	4.232	B₁	0.9563
913.1	10.95	0	A₂	0.9563
906.4	11.03	0.5422	B₁	0.9563
881.9	11.34	0.6991	A₁	0.9563
854.6	11.7	0.682	B₂	0.9563
837.4	11.94	0	A₂	0.9563
836.7	11.95	2.328	A₁	0.9563
834.5	11.98	12.48	B₂	0.9563
828	12.08	1.387	B₁	0.9563
827.7	12.08	0.9279	B₂	0.9563
826.6	12.1	0	A₂	0.9563
820.9	12.18	0.7701	A₁	0.9563
813.7	12.29	10.85	B₁	0.9563
807.3	12.39	0	A₂	0.9563
805.7	12.41	0.0882	B₂	0.9563
802.7	12.46	1.362	A₁	0.9563
798.1	12.53	52.99	B₁	0.9563
771.6	12.96	2.048	B₁	0.9563
766.5	13.05	0	A₂	0.9563
764.9	13.07	0.7124	B₁	0.9563
760.4	13.15	0	A₂	0.9563
751.8	13.3	0.01	B₂	0.9563
750.3	13.33	8.223	B₁	0.9563
748.8	13.35	0	A₂	0.9563
743.9	13.44	0.4607	A₁	0.9563
742.4	13.47	1.891	B₂	0.9563
724.6	13.8	4.34	B₁	0.9563
712.5	14.04	2.063	A₁	0.9563
709.8	14.09	7.615	B₁	0.9563
699.6	14.29	0	A₂	0.9563
695.4	14.38	1.885	B₁	0.9563
688.5	14.53	0	A₂	0.9563
682.8	14.65	0.0607	B₁	0.9563
651.5	15.35	0.4373	A₁	0.9563
651.1	15.36	1.364	B₂	0.9563
650.6	15.37	0.599	B₂	0.9563
644.1	15.52	0.1779	A₁	0.9563
625.1	16	0.0487	A₁	0.9563
620.5	16.12	0.2003	B₂	0.9563
617	16.21	0	A₂	0.9563
616.6	16.22	6.073	A₁	0.9563
615.8	16.24	0.0036	B₁	0.9563
604.8	16.53	0	A₂	0.9563
604.7	16.54	0.0227	B₁	0.9563
593.7	16.84	2.583	B₂	0.9563
590.3	16.94	4.643	A₁	0.9563
585.1	17.09	3.698	B₁	0.9563
580.6	17.22	0	A₂	0.9563
566.4	17.66	0	A₂	0.9563
558.4	17.91	0.5428	B₂	0.9563
556	17.99	0	A₂	0.9563
554.5	18.03	11.86	A₁	0.9563
554.1	18.05	18.71	B₁	0.9563
534.9	18.7	0.5143	B₂	0.9563
530.7	18.84	0.126	?A	0.9563
530.6	18.85	7.808	?A	0.9563
520.1	19.23	0.5189	B₁	0.9563
514.8	19.43	0	A₂	0.9563
496	20.16	1.686	B₂	0.9563
495.3	20.19	4.918	A₁	0.9563
488.1	20.49	0.0273	B₂	0.9563
476.2	21	0.0909	A₁	0.9563
461.6	21.66	0.0209	B₂	0.9563
457.5	21.86	0.1444	A₁	0.9563
446.4	22.4	0.0887	B₁	0.9563
437	22.88	0	A₂	0.9563
411.6	24.3	0.7345	B₁	0.9563
386.6	25.87	0	A₂	0.9563
384.1	26.03	0.7914	A₁	0.9563
382.6	26.14	0.01	B₁	0.9563
380.7	26.27	0	A₂	0.9563
369.4	27.07	3.846	B₂	0.9563
367.7	27.19	0.4643	A₁	0.9563
362.3	27.6	0.0751	B₁	0.9563
351.4	28.46	0.0058	B₁	0.9563
346.3	28.87	0	A₂	0.9563
338	29.59	0.4286	B₂	0.9563
316.4	31.6	0.0002	A₁	0.9563
314.6	31.79	0.1529	B₁	0.9563
297.5	33.62	0	A₂	0.9563
280	35.71	0	A₂	0.9563
263.8	37.91	0.0461	B₂	0.9563
261.2	38.29	5.445	A₁	0.9563
254.2	39.35	9.533	B₁	0.9563
248.4	40.26	3.257	A₁	0.9563
244.8	40.85	4.519	B₂	0.9563
226.1	44.22	1.342	B₁	0.9563
224.7	44.5	0	A₂	0.9563
221.5	45.14	2.734	B₁	0.9563
211.4	47.29	0	A₂	0.9563
177	56.51	1.252	B₁	0.9563
138.3	72.29	0	A₂	0.9563
129	77.53	0.1398	B₁	0.9563
125.1	79.96	0	A₂	0.9563
118.8	84.2	0.7959	B₁	0.9563
81.17	123.2	1.861	B₁	0.9563
73.57	135.9	0	A₂	0.9563
54.7	182.8	7.361	B₁	0.9563
38.26	261.4	0	A₂	0.9563
36.55	273.6	0.0629	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