NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3123	3.202	9.812	A₁	0.9597
3106	3.22	0.0158	B₂	0.9597
3091	3.236	0	A₁	0.9597
3091	3.236	25.04	B₂	0.9597
3089	3.237	2.886	A₁	0.9597
3089	3.237	0.0737	B₂	0.9597
3088	3.238	9.491	A₁	0.9597
3079	3.247	3.461	A₁	0.9597
3078	3.248	0.7205	B₂	0.9597
3076	3.251	0.0432	A₁	0.9597
3076	3.251	0.6884	B₂	0.9597
3076	3.251	0.7932	A₁	0.9597
3076	3.251	0.0013	B₂	0.9597
3075	3.252	0.0006	B₂	0.9597
3072	3.256	3.357	A₁	0.9597
3071	3.256	1.423	B₂	0.9597
3069	3.258	0.6324	A₁	0.9597
3069	3.258	1.598	B₂	0.9597
3068	3.259	0.0055	A₁	0.9597
3068	3.259	1.379	B₂	0.9597
1613	6.201	121.6	A₁	0.9691
1609	6.214	40.39	B₂	0.9691
1608	6.22	46.06	A₁	0.9691
1601	6.246	229.4	B₂	0.9691
1598	6.26	704.8	A₁	0.9691
1595	6.271	409.1	B₂	0.9691
1593	6.278	79.76	A₁	0.9691
1586	6.304	2.307	B₂	0.9691
1581	6.324	61.84	B₂	0.9691
1575	6.351	3.208	A₁	0.9691
1569	6.374	7.127	A₁	0.9691
1569	6.375	28.99	B₂	0.9691
1561	6.407	43.86	B₂	0.9691
1549	6.457	29.11	A₁	0.9691
1541	6.488	49.47	B₂	0.9691
1531	6.532	28.78	A₁	0.9691
1525	6.556	119.7	B₂	0.9691
1510	6.623	22.09	A₁	0.9691
1508	6.63	190.1	A₁	0.9691
1499	6.669	6.212	B₂	0.9691
1495	6.687	1.275	A₁	0.9691
1489	6.714	17.37	A₁	0.9691
1486	6.731	7.706	B₂	0.9691
1472	6.792	0.0536	B₂	0.9691
1470	6.803	25.12	A₁	0.9691
1465	6.824	16.34	B₂	0.9691
1460	6.85	98.86	A₁	0.9691
1457	6.863	42.32	B₂	0.9691
1449	6.901	3.465	B₂	0.9691
1442	6.933	6.17	A₁	0.9691
1442	6.935	8.799	B₂	0.9691
1429	6.997	41.6	B₂	0.9691
1429	7	0.7844	A₁	0.9691
1427	7.007	31.28	A₁	0.9691
1419	7.05	37.38	A₁	0.9691
1417	7.055	5.9	B₂	0.9691
1416	7.062	1.429	B₂	0.9691
1413	7.077	32.16	A₁	0.9691
1402	7.131	4.058	B₂	0.9691
1396	7.162	4.231	A₁	0.9691
1395	7.168	9.741	B₂	0.9691
1393	7.181	33.32	A₁	0.9691
1386	7.213	2.657	B₂	0.9691
1386	7.213	0.9293	A₁	0.9691
1377	7.261	29.36	A₁	0.9691
1376	7.266	2.677	B₂	0.9691
1375	7.275	13.18	A₁	0.9691
1372	7.29	70.77	B₂	0.9691
1370	7.299	9.992	A₁	0.9691
1356	7.373	0.0081	A₁	0.9691
1352	7.397	34.99	B₂	0.9691
1350	7.406	448.7	B₂	0.9691
1342	7.45	61.13	B₂	0.9691
1339	7.466	78.39	A₁	0.9691
1325	7.547	305	A₁	0.9691
1324	7.553	7.82	B₂	0.9691
1317	7.594	53.32	A₁	0.9691
1308	7.648	4.132	B₂	0.9691
1299	7.696	2.957	A₁	0.9691
1292	7.741	9.203	B₂	0.9691
1289	7.758	1.997	A₁	0.9691
1276	7.835	21.55	A₁	0.9691
1261	7.932	115.6	B₂	0.9691
1259	7.94	287.4	A₁	0.9691
1250	8.002	9.36	A₁	0.9691
1235	8.096	5.332	B₂	0.9691
1231	8.125	35.85	A₁	0.9691
1227	8.153	42.68	A₁	0.9691
1219	8.2	0.9704	B₂	0.9691
1205	8.299	212.6	A₁	0.9691
1205	8.3	100.2	B₂	0.9691
1198	8.35	0.3681	A₁	0.9691
1192	8.39	0.6082	B₂	0.9691
1186	8.429	168.7	B₂	0.9691
1185	8.436	11.14	A₁	0.9691
1179	8.48	52.61	B₂	0.9691
1170	8.549	0.2106	A₁	0.9691
1169	8.555	129.6	B₂	0.9691
1167	8.572	40.83	A₁	0.9691
1153	8.675	1.397	B₂	0.9691
1147	8.721	3.912	A₁	0.9691
1139	8.776	0.0726	B₂	0.9691
1126	8.881	3.064	A₁	0.9691
1119	8.936	3.857	A₁	0.9691
1099	9.097	11.6	B₂	0.9691
1084	9.225	0.0018	B₂	0.9794
1082	9.244	1.397	A₁	0.9794
1059	9.44	20.56	A₁	0.9794
1055	9.481	24.35	B₂	0.9794
1052	9.506	12.87	B₂	0.9794
996.3	10.04	6.484	A₁	0.9794
988.3	10.12	0	A₂	0.9794
988.2	10.12	0.4368	B₁	0.9794
985.3	10.15	1.514	B₂	0.9794
979	10.21	0	A₂	0.9794
976.1	10.25	0.0711	B₁	0.9794
975.5	10.25	0	A₂	0.9794
969.4	10.32	3.466	B₁	0.9794
966.8	10.34	2.839	A₁	0.9794
956.5	10.45	0	A₂	0.9794
936.2	10.68	0.2289	B₂	0.9794
935.5	10.69	99.42	B₁	0.9794
932.3	10.73	0	A₂	0.9794
923.6	10.83	0.3298	A₁	0.9794
918.4	10.89	45.41	B₁	0.9794
914.3	10.94	0	A₂	0.9794
906	11.04	3.479	B₂	0.9794
898.3	11.13	0.06	A₁	0.9794
893.9	11.19	1.391	B₁	0.9794
889.9	11.24	19.12	B₂	0.9794
882.8	11.33	0	A₂	0.9794
860.7	11.62	1.874	A₁	0.9794
855.6	11.69	49.48	B₁	0.9794
854.1	11.71	0	A₂	0.9794
827.4	12.09	1.887	B₂	0.9794
820.1	12.19	0	A₂	0.9794
816.3	12.25	47.11	B₁	0.9794
807.2	12.39	0.7492	B₁	0.9794
805.9	12.41	0.0126	A₁	0.9794
799.2	12.51	0	A₂	0.9794
796.5	12.55	6.84	B₁	0.9794
789.3	12.67	18.43	B₂	0.9794
778	12.85	12.42	B₂	0.9794
764.4	13.08	1.511	A₁	0.9794
763.2	13.1	0.4419	B₂	0.9794
749.2	13.35	0	A₂	0.9794
748.1	13.37	0	A₂	0.9794
747.8	13.37	2.805	B₂	0.9794
747.3	13.38	1.06	B₁	0.9794
746.7	13.39	0.1916	A₁	0.9794
733.3	13.64	0	A₂	0.9794
732	13.66	0.0423	A₁	0.9794
722.5	13.84	3.91	B₁	0.9794
716	13.97	0	A₂	0.9794
715.9	13.97	1.951	B₂	0.9794
712.5	14.04	0.6582	B₁	0.9794
702.3	14.24	0.9691	B₁	0.9794
686.5	14.57	0	A₂	0.9794
675.7	14.8	2.347	B₂	0.9794
667.5	14.98	1.091	A₁	0.9794
662.2	15.1	3.007	B₁	0.9794
659.6	15.16	0	A₂	0.9794
652.5	15.33	0.0764	A₁	0.9794
640.9	15.6	1.361	B₂	0.9794
635.6	15.73	0.5754	A₁	0.9794
627.4	15.94	2.705	B₁	0.9794
624.5	16.01	0.0052	B₂	0.9794
622.2	16.07	0	A₂	0.9794
619.1	16.15	0.1964	B₂	0.9794
609.2	16.41	0	A₂	0.9794
605.2	16.52	0	A₂	0.9794
600.8	16.65	0.1026	B₁	0.9794
597.4	16.74	0.76	A₁	0.9794
591.7	16.9	0	A₂	0.9794
590.7	16.93	7.635	B₁	0.9794
589.3	16.97	2.373	B₁	0.9794
580.1	17.24	0.6463	A₁	0.9794
575.6	17.37	0.6756	B₂	0.9794
569.6	17.56	0	A₂	0.9794
566.4	17.65	10.07	B₁	0.9794
565.4	17.69	0	A₂	0.9794
556.2	17.98	0.1045	A₁	0.9794
555.5	18	1.701	B₁	0.9794
545.3	18.34	0	A₂	0.9794
544.4	18.37	1.45	B₂	0.9794
543.4	18.4	0.0506	A₁	0.9794
539.9	18.52	0.0221	B₂	0.9794
534.8	18.7	0.9971	B₁	0.9794
523.5	19.1	0.2865	A₁	0.9794
522.3	19.15	0.0921	B₁	0.9794
509.4	19.63	1.939	B₂	0.9794
505.1	19.8	0	A₂	0.9794
502.4	19.91	0.0003	B₂	0.9794
490.6	20.38	0.2558	A₁	0.9794
474.6	21.07	25.21	B₂	0.9794
467.2	21.4	0.0015	B₁	0.9794
462.1	21.64	3.231	B₂	0.9794
447.9	22.33	0	A₂	0.9794
439.8	22.74	0.0622	A₁	0.9794
431.7	23.17	0.1864	A₁	0.9794
419.8	23.82	0	A₂	0.9794
411.9	24.28	0	A₂	0.9794
409.9	24.39	0	A₂	0.9794
402.4	24.85	0.2462	B₁	0.9794
394.8	25.33	0.1157	B₁	0.9794
392.4	25.48	0.1464	B₂	0.9794
392.1	25.5	0	A₂	0.9794
383.8	26.06	1.123	A₁	0.9794
371.6	26.91	0	A₂	0.9794
360.5	27.74	0.0559	B₁	0.9794
356	28.09	5.211	B₂	0.9794
333.4	30	2.943	B₁	0.9794
330.3	30.28	0	A₂	0.9794
325.3	30.75	0.4913	A₁	0.9794
322.2	31.03	6.673	B₂	0.9794
315.3	31.72	0.0217	B₁	0.9794
305.4	32.74	0.0009	A₁	0.9794
303.5	32.95	0.9635	B₁	0.9794
296.3	33.75	0	A₂	0.9794
287.1	34.83	4.651	B₂	0.9794
258.1	38.75	1.545	B₁	0.9794
246.1	40.64	0	A₂	0.9794
240.6	41.56	2.763	B₁	0.9794
238.4	41.95	0.1107	B₂	0.9794
235.1	42.54	0	A₂	0.9794
217.4	45.99	0.3713	A₁	0.9794
200.2	49.96	0	A₂	0.9794
181.1	55.22	2.61	B₁	0.9794
180.8	55.31	1.419	A₁	0.9794
171.9	58.18	0	A₂	0.9794
168.1	59.5	0.0749	B₁	0.9794
138.9	72.01	0.6375	B₁	0.9794
120.3	83.12	0.0012	B₁	0.9794
113.9	87.77	0	A₂	0.9794
94.18	106.2	0	A₂	0.9794
71.06	140.7	1.092	B₁	0.9794
63.35	157.9	0	A₂	0.9794
56.37	177.4	4.821	B₁	0.9794
33.28	300.4	0	A₂	0.9794
26.52	377	1.072	B₁	0.9794

Vibrations

Note(s):

#b3lyp/6-31g* freq guess=check geom=check scf=(xqc,MaxConventional=64 maxcycles=128)

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