NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3131	3.194	13.35	A₁	0.9597
3130	3.195	8.935	B₂	0.9597
3129	3.195	0.8073	A₁	0.9597
3113	3.213	0.0151	B₂	0.9597
3111	3.215	0.1915	A₁	0.9597
3108	3.217	0.0197	B₂	0.9597
3093	3.234	3.977	A₁	0.9597
3091	3.235	0.8845	B₂	0.9597
3091	3.236	13.8	A₁	0.9597
3090	3.236	9.037	B₂	0.9597
3090	3.236	3.086	A₁	0.9597
3080	3.246	0.0366	A₁	0.9597
3080	3.246	2.679	B₂	0.9597
3077	3.249	0.1324	B₂	0.9597
3077	3.25	0.5114	A₁	0.9597
3077	3.25	0.0093	B₂	0.9597
3073	3.254	5.865	A₁	0.9597
3072	3.255	0.3229	B₂	0.9597
3070	3.257	1.546	B₂	0.9597
3070	3.257	0.0216	A₁	0.9597
1615	6.19	29.82	A₁	0.9691
1610	6.212	9.294	A₁	0.9691
1601	6.247	620.9	B₂	0.9691
1595	6.271	72.12	B₂	0.9691
1594	6.274	434.6	A₁	0.9691
1587	6.301	21.99	B₂	0.9691
1586	6.304	0.8801	A₁	0.9691
1582	6.32	374.4	B₂	0.9691
1579	6.332	29.76	A₁	0.9691
1575	6.35	61.23	B₂	0.9691
1567	6.382	82.17	B₂	0.9691
1560	6.411	0.5223	A₁	0.9691
1553	6.438	1.282	A₁	0.9691
1541	6.49	32.52	B₂	0.9691
1534	6.518	74.5	A₁	0.9691
1534	6.521	89.43	B₂	0.9691
1524	6.56	3.775	A₁	0.9691
1513	6.611	31.34	B₂	0.9691
1507	6.635	25.94	A₁	0.9691
1506	6.639	108.7	B₂	0.9691
1490	6.711	6.19	A₁	0.9691
1485	6.735	14.23	A₁	0.9691
1483	6.743	184.2	B₂	0.9691
1472	6.795	8.196	B₂	0.9691
1466	6.819	8.665	B₂	0.9691
1461	6.845	2.741	B₂	0.9691
1459	6.854	14.18	A₁	0.9691
1452	6.885	189.7	B₂	0.9691
1452	6.888	8.007	A₁	0.9691
1439	6.948	40.1	A₁	0.9691
1437	6.96	0.6608	B₂	0.9691
1431	6.989	8.226	A₁	0.9691
1416	7.06	28.95	B₂	0.9691
1415	7.069	0.5448	A₁	0.9691
1410	7.09	6.431	B₂	0.9691
1406	7.111	61.3	A₁	0.9691
1404	7.123	41.73	B₂	0.9691
1401	7.137	2.914	B₂	0.9691
1398	7.151	20.87	A₁	0.9691
1398	7.155	0.3165	A₁	0.9691
1385	7.219	1.911	B₂	0.9691
1384	7.223	54.78	A₁	0.9691
1383	7.232	14.27	A₁	0.9691
1375	7.271	169	B₂	0.9691
1374	7.279	0.0125	A₁	0.9691
1358	7.361	4.129	A₁	0.9691
1354	7.384	0.0065	B₂	0.9691
1351	7.402	49.76	A₁	0.9691
1349	7.415	232.6	B₂	0.9691
1343	7.446	173.7	A₁	0.9691
1337	7.48	187.9	B₂	0.9691
1333	7.504	48.73	A₁	0.9691
1329	7.522	54.54	B₂	0.9691
1328	7.529	3.953	A₁	0.9691
1307	7.651	15.49	B₂	0.9691
1304	7.671	1.416	B₂	0.9691
1299	7.697	141.7	A₁	0.9691
1295	7.721	627.7	A₁	0.9691
1279	7.821	55.97	A₁	0.9691
1272	7.859	235.2	B₂	0.9691
1271	7.868	0.1077	A₁	0.9691
1266	7.9	0.7693	B₂	0.9691
1260	7.936	267.7	A₁	0.9691
1250	7.997	4.114	B₂	0.9691
1250	7.999	180.1	A₁	0.9691
1227	8.149	3.862	B₂	0.9691
1220	8.194	77.79	A₁	0.9691
1212	8.254	12.76	A₁	0.9691
1208	8.279	18.2	B₂	0.9691
1194	8.372	167.9	A₁	0.9691
1193	8.384	1.373	B₂	0.9691
1178	8.488	0.0886	A₁	0.9691
1177	8.499	7.769	A₁	0.9691
1174	8.521	108.3	B₂	0.9691
1167	8.571	32.34	B₂	0.9691
1163	8.6	31.49	A₁	0.9691
1158	8.633	69.19	B₂	0.9691
1141	8.761	3.267	A₁	0.9691
1136	8.802	56.44	B₂	0.9691
1128	8.866	10.91	A₁	0.9691
1109	9.014	17.04	A₁	0.9691
1104	9.06	2.467	B₂	0.9691
1092	9.158	0.131	B₂	0.9691
1084	9.221	9.08	A₁	0.9691
1071	9.335	6.766	A₁	0.9794
1071	9.337	3.57	B₂	0.9794
1039	9.62	5.392	B₂	0.9794
1026	9.743	2.315	A₁	0.9794
995.9	10.04	6.861	B₂	0.9794
993.9	10.06	16.11	B₂	0.9794
984.3	10.16	0.2253	B₁	0.9794
983.2	10.17	0	A₂	0.9794
979.8	10.21	0.0612	B₁	0.9794
979.1	10.21	0	A₂	0.9794
976.8	10.24	0	A₂	0.9794
968.2	10.33	5.557	B₁	0.9794
967.3	10.34	34.33	A₁	0.9794
966.6	10.35	0	A₂	0.9794
940.4	10.63	4.023	A₁	0.9794
936.6	10.68	1.98	B₂	0.9794
924.9	10.81	94.32	B₁	0.9794
922.5	10.84	0	A₂	0.9794
914.3	10.94	20.23	B₁	0.9794
909.2	11	0.0971	B₁	0.9794
905.1	11.05	0.0685	B₂	0.9794
902.3	11.08	0	A₂	0.9794
898.7	11.13	0	A₂	0.9794
862.2	11.6	0.8745	B₂	0.9794
844.8	11.84	1.991	A₁	0.9794
843	11.86	0.0001	B₂	0.9794
833.1	12	0.5627	B₁	0.9794
828.5	12.07	18.78	A₁	0.9794
827.2	12.09	0	A₂	0.9794
821.6	12.17	0.5321	A₁	0.9794
818.8	12.21	16.88	B₁	0.9794
815.6	12.26	0	A₂	0.9794
808.3	12.37	4.756	A₁	0.9794
807.7	12.38	0	A₂	0.9794
799.6	12.51	21.48	B₁	0.9794
791.9	12.63	3.305	B₂	0.9794
790	12.66	88.24	B₁	0.9794
762	13.12	1.404	B₂	0.9794
754.3	13.26	3.468	A₁	0.9794
742	13.48	5.875	B₂	0.9794
739.2	13.53	0	A₂	0.9794
733.1	13.64	0.0257	B₁	0.9794
731.3	13.67	0	A₂	0.9794
718.6	13.92	0	A₂	0.9794
718.1	13.93	2.54	B₂	0.9794
717.4	13.94	0.6124	A₁	0.9794
716.6	13.95	0.0322	B₁	0.9794
708.8	14.11	13.38	B₁	0.9794
706	14.16	0	A₂	0.9794
696.3	14.36	6.726	B₁	0.9794
678.5	14.74	0	A₂	0.9794
674.1	14.83	0.0855	B₂	0.9794
652.3	15.33	0.0027	B₁	0.9794
648.3	15.42	0.8771	A₁	0.9794
641.9	15.58	0	A₂	0.9794
641.3	15.59	0.503	B₂	0.9794
639.9	15.63	0.1538	B₂	0.9794
634.8	15.75	0.3156	A₁	0.9794
630.5	15.86	0	A₂	0.9794
620.1	16.13	3.094	A₁	0.9794
617.7	16.19	0.4491	B₁	0.9794
606.3	16.49	3.698	A₁	0.9794
601	16.64	0.0263	B₁	0.9794
599.3	16.69	0.6707	B₂	0.9794
598.6	16.71	0	A₂	0.9794
590.5	16.94	1.124	B₂	0.9794
589	16.98	0	A₂	0.9794
584.5	17.11	0	A₂	0.9794
581.2	17.21	3.448	B₁	0.9794
566.7	17.65	3.41	B₁	0.9794
562.7	17.77	0	A₂	0.9794
561.6	17.81	4.146	B₂	0.9794
560	17.86	1.251	A₁	0.9794
554.3	18.04	1.896	A₁	0.9794
550.8	18.15	4.8	B₁	0.9794
548.3	18.24	0	A₂	0.9794
543	18.42	0.0113	B₂	0.9794
540.9	18.49	0	A₂	0.9794
539.9	18.52	2.106	B₁	0.9794
523	19.12	0.0029	B₂	0.9794
509.6	19.63	0.6335	B₁	0.9794
507.4	19.71	21.3	A₁	0.9794
497.5	20.1	1.938	B₁	0.9794
491.9	20.33	0.2584	B₂	0.9794
487.3	20.52	0.0109	B₂	0.9794
479	20.88	0.1711	A₁	0.9794
471.7	21.2	0.1201	A₁	0.9794
469.1	21.32	0.0119	B₂	0.9794
465.6	21.48	0	A₂	0.9794
446.8	22.38	0	A₂	0.9794
428.3	23.35	0.003	B₁	0.9794
416.2	24.03	1.101	B₂	0.9794
405.3	24.67	0	A₂	0.9794
397.7	25.14	0.2266	B₁	0.9794
389.4	25.68	0	A₂	0.9794
382.3	26.16	0.7618	B₁	0.9794
382.1	26.17	0	A₂	0.9794
380.1	26.31	0.1819	A₁	0.9794
358.9	27.86	0	A₂	0.9794
354.3	28.23	0.7001	B₂	0.9794
343.6	29.11	0	A₁	0.9794
334	29.94	0.2949	B₂	0.9794
327.3	30.55	0.0102	B₁	0.9794
319.4	31.31	0.0041	A₁	0.9794
313.1	31.93	0	A₂	0.9794
311.1	32.14	0.0179	B₁	0.9794
303.5	32.95	0.373	A₁	0.9794
282.6	35.39	0.5079	B₁	0.9794
280.9	35.61	0	A₂	0.9794
269.5	37.11	0	A₂	0.9794
268.7	37.22	10.73	A₁	0.9794
245.9	40.66	1.518	B₁	0.9794
233.3	42.87	0.6549	A₁	0.9794
231.2	43.25	4.583	B₂	0.9794
222.2	45.01	0	A₂	0.9794
217.9	45.9	2.981	B₁	0.9794
215.1	46.5	0.7433	B₂	0.9794
201	49.75	2.262	B₁	0.9794
197	50.75	0	A₂	0.9794
147	68.04	0	A₂	0.9794
138.1	72.39	0.1406	B₁	0.9794
122.7	81.53	0	A₂	0.9794
121	82.68	0.0006	B₁	0.9794
108.6	92.12	0	A₂	0.9794
108.4	92.27	0.1816	B₁	0.9794
63.44	157.6	0.3626	B₁	0.9794
54.09	184.9	6.345	B₁	0.9794
46.48	215.1	0	A₂	0.9794
25.6	390.6	0.0196	B₁	0.9794
23.28	429.5	0	A₂	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