NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3126	3.199	6.603	A₁	0.9597
3126	3.199	10.35	B₂	0.9597
3107	3.219	1.548	A₁	0.9597
3107	3.219	0.161	B₂	0.9597
3091	3.235	11.95	A₁	0.9597
3090	3.236	16.77	A₁	0.9597
3090	3.236	9.53	B₂	0.9597
3090	3.236	2.499	A₁	0.9597
3082	3.245	1.395	B₂	0.9597
3081	3.245	4.475	A₁	0.9597
3080	3.247	2.494	B₂	0.9597
3080	3.247	0.208	A₁	0.9597
3077	3.25	0.0888	B₂	0.9597
3077	3.25	0.5358	A₁	0.9597
3076	3.25	0.037	B₂	0.9597
3076	3.25	0.0082	B₂	0.9597
3073	3.254	6.279	A₁	0.9597
3073	3.255	0.4243	B₂	0.9597
3069	3.258	1.517	B₂	0.9597
3069	3.258	0.0122	A₁	0.9597
1617	6.185	0.0127	A₁	0.9691
1614	6.194	14.6	A₁	0.9691
1608	6.22	23.04	A₁	0.9691
1600	6.251	530.3	B₂	0.9691
1595	6.269	413.5	A₁	0.9691
1595	6.271	0.043	B₂	0.9691
1588	6.297	751.3	B₂	0.9691
1579	6.331	53.53	A₁	0.9691
1576	6.346	83.47	B₂	0.9691
1565	6.39	156.1	B₂	0.9691
1561	6.405	6.234	B₂	0.9691
1559	6.413	2.968	A₁	0.9691
1556	6.428	0.4915	A₁	0.9691
1538	6.504	48.58	A₁	0.9691
1533	6.524	22.1	B₂	0.9691
1526	6.553	61.91	B₂	0.9691
1526	6.554	35.86	A₁	0.9691
1511	6.619	68.83	A₁	0.9691
1511	6.62	19.68	B₂	0.9691
1506	6.638	118.5	B₂	0.9691
1497	6.68	7.079	A₁	0.9691
1489	6.716	0.8731	A₁	0.9691
1481	6.752	65.73	B₂	0.9691
1472	6.794	16.29	B₂	0.9691
1466	6.82	3.806	B₂	0.9691
1463	6.834	16.74	A₁	0.9691
1458	6.86	99.53	B₂	0.9691
1453	6.88	5.873	A₁	0.9691
1448	6.905	24.52	A₁	0.9691
1448	6.905	83.36	B₂	0.9691
1442	6.936	0.2656	B₂	0.9691
1433	6.98	47.29	A₁	0.9691
1428	7.004	6.243	B₂	0.9691
1424	7.021	6.711	A₁	0.9691
1417	7.059	16.46	A₁	0.9691
1412	7.081	7.394	B₂	0.9691
1412	7.083	0.2668	B₂	0.9691
1402	7.135	16.77	A₁	0.9691
1400	7.141	13.44	B₂	0.9691
1399	7.148	7.472	A₁	0.9691
1393	7.181	21.14	B₂	0.9691
1391	7.189	9.483	A₁	0.9691
1388	7.206	63.51	A₁	0.9691
1383	7.229	6.115	B₂	0.9691
1382	7.236	7.451	A₁	0.9691
1375	7.275	227	B₂	0.9691
1369	7.303	0	A₁	0.9691
1364	7.33	4.842	B₂	0.9691
1360	7.352	1.644	A₁	0.9691
1352	7.399	56.11	A₁	0.9691
1347	7.422	26.99	A₁	0.9691
1347	7.425	0.943	B₂	0.9691
1338	7.472	38.65	A₁	0.9691
1334	7.497	266.9	B₂	0.9691
1323	7.56	16.83	B₂	0.9691
1322	7.565	706	A₁	0.9691
1299	7.697	40.96	B₂	0.9691
1297	7.707	199.4	A₁	0.9691
1296	7.715	180.2	A₁	0.9691
1293	7.734	15.49	B₂	0.9691
1278	7.827	40.07	A₁	0.9691
1268	7.887	270.5	B₂	0.9691
1268	7.888	123.6	A₁	0.9691
1263	7.92	45.2	A₁	0.9691
1258	7.947	11.51	B₂	0.9691
1246	8.027	142.1	A₁	0.9691
1243	8.048	18.29	B₂	0.9691
1227	8.147	0.3346	B₂	0.9691
1226	8.155	24.1	A₁	0.9691
1217	8.217	72.86	B₂	0.9691
1209	8.271	31.49	A₁	0.9691
1197	8.356	15.81	B₂	0.9691
1194	8.372	149.3	A₁	0.9691
1182	8.459	81.07	A₁	0.9691
1178	8.491	1.222	A₁	0.9691
1166	8.573	9.657	B₂	0.9691
1164	8.588	0.9835	A₁	0.9691
1163	8.601	0.4245	B₂	0.9691
1159	8.631	52.55	A₁	0.9691
1154	8.663	6.21	B₂	0.9691
1134	8.815	3.473	A₁	0.9691
1126	8.884	0.367	A₁	0.9691
1112	8.996	8.13	B₂	0.9691
1105	9.048	15.92	A₁	0.9691
1095	9.129	3.944	B₂	0.9691
1085	9.219	46.65	B₂	0.9691
1072	9.328	13.83	A₁	0.9794
1050	9.525	17.25	B₂	0.9794
1039	9.628	17.04	A₁	0.9794
1023	9.772	4.299	B₂	0.9794
1010	9.901	0.0391	A₁	0.9794
993.8	10.06	2.853	B₂	0.9794
989	10.11	20.43	B₂	0.9794
984.3	10.16	0	A₂	0.9794
983	10.17	0	A₂	0.9794
979.8	10.21	0.4183	B₁	0.9794
978.2	10.22	0	A₂	0.9794
971.7	10.29	5.594	B₁	0.9794
970.2	10.31	0	A₂	0.9794
962.2	10.39	24.03	A₁	0.9794
956.4	10.46	0.0493	B₁	0.9794
951.3	10.51	0	A₂	0.9794
923.8	10.82	110.4	B₁	0.9794
922.3	10.84	0	A₂	0.9794
917.7	10.9	1.283	B₂	0.9794
911	10.98	10.53	B₁	0.9794
900.4	11.11	0	A₂	0.9794
896.9	11.15	0.0359	B₂	0.9794
882.2	11.34	35.51	A₁	0.9794
861.7	11.6	67.77	B₁	0.9794
849.4	11.77	1.854	A₁	0.9794
848.7	11.78	0.7065	B₂	0.9794
840.7	11.9	0.1924	B₂	0.9794
833.1	12	0.1665	B₁	0.9794
829.3	12.06	0	A₂	0.9794
828.4	12.07	13.69	A₁	0.9794
827	12.09	0	A₂	0.9794
820.8	12.18	0.8614	A₁	0.9794
819.1	12.21	22.3	B₁	0.9794
813	12.3	0	A₂	0.9794
798.9	12.52	30.78	B₁	0.9794
793.7	12.6	2.081	B₂	0.9794
792.4	12.62	10.87	B₁	0.9794
778	12.85	0.2868	A₁	0.9794
761.5	13.13	1.172	B₂	0.9794
752.5	13.29	0	A₂	0.9794
742.3	13.47	3.337	B₂	0.9794
738.1	13.55	0	A₂	0.9794
732.5	13.65	0.1545	B₁	0.9794
730.2	13.69	0	A₂	0.9794
726.1	13.77	0.0732	B₂	0.9794
723.3	13.83	0.1111	A₁	0.9794
715.8	13.97	1.98	B₁	0.9794
715	13.99	0	A₂	0.9794
712.8	14.03	3.308	B₁	0.9794
695.1	14.39	4.974	B₁	0.9794
690.8	14.48	3.196	B₂	0.9794
687.6	14.54	0.0075	A₁	0.9794
677.1	14.77	0	A₂	0.9794
674.4	14.83	0.1547	B₂	0.9794
654	15.29	0	A₂	0.9794
650.7	15.37	0.873	B₁	0.9794
646.6	15.46	3.683	A₁	0.9794
645.8	15.49	0.2561	B₂	0.9794
634.5	15.76	0.9287	A₁	0.9794
623.4	16.04	0	A₂	0.9794
617.2	16.2	0.3675	B₂	0.9794
617.2	16.2	3.302	A₁	0.9794
615	16.26	0.6864	B₁	0.9794
608.8	16.43	0	A₂	0.9794
606	16.5	3.314	B₁	0.9794
601.1	16.64	0.278	B₂	0.9794
599.3	16.69	5.831	A₁	0.9794
589	16.98	0	A₂	0.9794
585.1	17.09	0	A₂	0.9794
583.7	17.13	6.641	B₁	0.9794
579.3	17.26	0.0937	B₁	0.9794
572.7	17.46	0	A₂	0.9794
568.8	17.58	0.0878	B₂	0.9794
563.2	17.76	0.0026	A₁	0.9794
562.7	17.77	4.682	B₁	0.9794
562.2	17.79	0	A₂	0.9794
556.9	17.96	1.409	B₂	0.9794
546.6	18.29	2.977	B₁	0.9794
542.7	18.43	0.2262	B₂	0.9794
538.7	18.56	3.29	A₁	0.9794
536.9	18.63	0	A₂	0.9794
519.1	19.26	0.9557	B₁	0.9794
512.7	19.5	0	A₂	0.9794
508.8	19.65	13.6	A₁	0.9794
507.8	19.69	0.0041	B₂	0.9794
501.8	19.93	2.106	B₁	0.9794
487.3	20.52	0.021	B₂	0.9794
484.6	20.64	0.1606	B₂	0.9794
478.5	20.9	0.1727	A₁	0.9794
460.7	21.71	0.0556	B₂	0.9794
451.8	22.13	0	A₂	0.9794
447	22.37	0	A₂	0.9794
437	22.88	8.082	A₁	0.9794
434.2	23.03	2.12	A₁	0.9794
429.7	23.27	0.1101	B₁	0.9794
415.7	24.05	1.481	B₂	0.9794
408.3	24.49	1.419	B₁	0.9794
404.9	24.7	0	A₂	0.9794
390.1	25.63	0	A₂	0.9794
386.3	25.89	0.5267	B₁	0.9794
382.3	26.16	0	A₂	0.9794
371.9	26.89	0.0042	A₁	0.9794
358.7	27.88	0	A₂	0.9794
353	28.33	0.2081	B₂	0.9794
340.6	29.36	1.025	B₁	0.9794
331.2	30.19	0.0092	A₁	0.9794
318.6	31.38	0.0011	B₂	0.9794
315.1	31.73	0	A₂	0.9794
314.8	31.77	0.1003	B₁	0.9794
298.8	33.46	1.544	A₁	0.9794
297.9	33.56	0.8635	B₁	0.9794
273.4	36.57	0	A₂	0.9794
271	36.91	8.63	A₁	0.9794
258.1	38.74	0.0004	B₁	0.9794
243.3	41.1	2.396	B₁	0.9794
241.6	41.39	0	A₂	0.9794
225.4	44.36	0	A₂	0.9794
225.1	44.43	0.4292	A₁	0.9794
223.5	44.75	1.484	B₂	0.9794
217.8	45.92	0	A₂	0.9794
217.6	45.95	2.151	B₁	0.9794
195.4	51.19	0.1172	B₂	0.9794
180.8	55.3	2.562	B₁	0.9794
173	57.79	0	A₂	0.9794
140.4	71.21	0.1714	B₁	0.9794
125.3	79.83	0	A₂	0.9794
115.2	86.83	0.1937	B₁	0.9794
113.9	87.8	0	A₂	0.9794
99.89	100.1	0.0112	B₁	0.9794
63.88	156.5	0.9928	B₁	0.9794
59.04	169.4	0	A₂	0.9794
51.38	194.6	5.549	B₁	0.9794
31.25	320	0	A₂	0.9794
25.51	392.1	0.0532	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