NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3127	3.198	1.496	B₂	0.9595
3083	3.244	53	A₁	0.9595
3082	3.244	59.37	B₂	0.9595
3082	3.244	0.0401	A₁	0.9595
3080	3.247	28.5	A₁	0.9595
3080	3.247	49.3	B₂	0.9595
3069	3.258	21.27	A₁	0.9595
3069	3.258	3.742	B₂	0.9595
3066	3.262	0.002	B₂	0.9595
3066	3.262	3.962	A₁	0.9595
3065	3.263	4.896	B₂	0.9595
3063	3.264	4.263	A₁	0.9595
3063	3.264	4.675	B₂	0.9595
3063	3.265	9.113	A₁	0.9595
3062	3.266	4.025	B₂	0.9595
3061	3.267	0.0171	A₁	0.9595
3061	3.267	10.01	B₂	0.9595
3046	3.283	2.983	A₁	0.9595
1653	6.05	28.12	A₁	0.9523
1623	6.161	6.061	B₂	0.9523
1623	6.162	12.49	A₁	0.9523
1583	6.317	122.6	B₂	0.9523
1582	6.32	4.448	A₁	0.9523
1569	6.372	29	A₁	0.9523
1562	6.403	56.79	B₂	0.9523
1557	6.421	0.3034	B₂	0.9523
1551	6.447	1.231	A₁	0.9523
1550	6.452	507.9	B₂	0.9523
1546	6.47	8.739	A₁	0.9523
1529	6.54	32.17	B₂	0.9523
1529	6.542	12.39	A₁	0.9523
1525	6.558	0.0217	A₁	0.9523
1523	6.565	0.0009	B₂	0.9523
1495	6.69	4.646	A₁	0.9523
1484	6.738	0.037	A₁	0.9523
1481	6.753	197.6	B₂	0.9523
1471	6.798	13.75	A₁	0.9523
1471	6.798	13.45	B₂	0.9523
1464	6.833	107.8	B₂	0.9523
1451	6.894	0.0764	A₁	0.9523
1450	6.895	5.536	A₁	0.9523
1449	6.9	17.42	B₂	0.9523
1438	6.956	42.7	B₂	0.9523
1434	6.974	45.17	B₂	0.9523
1432	6.986	8.784	A₁	0.9523
1424	7.024	9.175	A₁	0.9523
1418	7.051	13.35	A₁	0.9523
1414	7.072	27.35	A₁	0.9523
1414	7.075	28.17	B₂	0.9523
1411	7.085	1.264	B₂	0.9523
1402	7.134	1.107	A₁	0.9523
1396	7.165	7.138	A₁	0.9523
1388	7.206	24.46	B₂	0.9523
1378	7.258	18.87	B₂	0.9523
1377	7.26	1.29	A₁	0.9523
1370	7.298	3.441	A₁	0.9523
1369	7.305	2.582	B₂	0.9523
1363	7.336	6.04	B₂	0.9523
1355	7.381	0.402	A₁	0.9523
1351	7.401	19.26	A₁	0.9523
1350	7.409	206.3	B₂	0.9523
1339	7.47	47.62	A₁	0.9523
1338	7.476	115.5	B₂	0.9523
1332	7.506	15.49	A₁	0.9523
1309	7.638	194.5	A₁	0.9523
1309	7.641	28.79	B₂	0.9523
1307	7.653	23.83	B₂	0.9523
1306	7.657	95.4	A₁	0.9523
1291	7.746	27.86	B₂	0.9523
1273	7.857	3.103	A₁	0.9523
1271	7.866	0.9869	B₂	0.9523
1266	7.899	4.342	A₁	0.9523
1257	7.958	10.78	A₁	0.9523
1235	8.095	34.44	A₁	0.9523
1233	8.109	175.2	B₂	0.9523
1226	8.155	68.71	B₂	0.9523
1204	8.304	59.41	B₂	0.9523
1201	8.324	9.104	A₁	0.9523
1195	8.371	50.29	B₂	0.9523
1188	8.418	15.5	A₁	0.9523
1184	8.444	34.08	A₁	0.9523
1168	8.562	0.2448	A₁	0.9523
1165	8.58	141.4	B₂	0.9523
1160	8.62	0.724	B₂	0.9523
1154	8.665	58.8	A₁	0.9523
1149	8.707	3.301	A₁	0.9523
1131	8.842	0.7877	B₂	0.9523
1121	8.921	34.6	B₂	0.9523
1113	8.982	3.022	A₁	0.9523
1107	9.031	4.568	B₂	0.9523
1098	9.104	0.6365	A₁	0.9523
1092	9.154	3.052	B₂	0.9523
1067	9.376	15.59	A₁	0.9523
1058	9.453	0.1242	B₂	0.9563
1015	9.848	4.702	A₁	0.9563
1000	9.999	2.736	B₂	0.9563
987.1	10.13	0	A₂	0.9563
983.8	10.16	0.1647	B₁	0.9563
982.5	10.18	0	A₂	0.9563
982.1	10.18	12.51	B₂	0.9563
979.8	10.21	6.643	B₂	0.9563
978.8	10.22	0.0629	B₁	0.9563
978.6	10.22	0	A₂	0.9563
976.4	10.24	14.17	A₁	0.9563
957	10.45	38.71	B₁	0.9563
931.2	10.74	0.0463	B₂	0.9563
924.5	10.82	1.1	A₁	0.9563
914.6	10.93	189.7	B₁	0.9563
910.6	10.98	0	A₂	0.9563
906.8	11.03	12.39	B₁	0.9563
899.2	11.12	0	A₂	0.9563
896.8	11.15	2.723	B₁	0.9563
892.5	11.2	0	A₂	0.9563
866.1	11.55	2.098	B₂	0.9563
844.6	11.84	0.2581	B₂	0.9563
842.9	11.86	0.535	A₁	0.9563
827.6	12.08	11.34	A₁	0.9563
824.8	12.12	0.1981	B₁	0.9563
820.4	12.19	2.286	B₂	0.9563
818.5	12.22	0	A₂	0.9563
813.5	12.29	0.0134	A₁	0.9563
809.1	12.36	7.795	B₁	0.9563
800.6	12.49	0	A₂	0.9563
790.3	12.65	36.74	B₁	0.9563
786.8	12.71	3.013	A₁	0.9563
785.9	12.72	1.774	B₂	0.9563
780.2	12.82	0	A₂	0.9563
771.8	12.96	0	A₂	0.9563
769.4	13	0.0444	B₁	0.9563
766.7	13.04	0.0158	B₁	0.9563
765.7	13.06	0	A₂	0.9563
756.4	13.22	0	A₂	0.9563
749.5	13.34	1.988	B₂	0.9563
741.7	13.48	0.2297	A₁	0.9563
731.3	13.67	3.392	B₁	0.9563
726.7	13.76	0.6717	B₂	0.9563
715.5	13.98	0	A₂	0.9563
709.9	14.09	14.88	B₁	0.9563
701.4	14.26	0	A₂	0.9563
696.5	14.36	0.1139	B₁	0.9563
695.1	14.39	0	A₂	0.9563
677.8	14.75	0.4601	B₂	0.9563
668.1	14.97	1.028	B₁	0.9563
654.8	15.27	0.1942	B₂	0.9563
654.5	15.28	0.1608	A₁	0.9563
651.1	15.36	0.0738	A₁	0.9563
646.3	15.47	0	A₂	0.9563
645.8	15.48	0.1573	B₂	0.9563
632	15.82	0.0577	A₁	0.9563
621.2	16.1	1.545	A₁	0.9563
615.9	16.24	0	A₂	0.9563
611.8	16.35	0.1385	B₁	0.9563
604.4	16.54	0.0368	B₂	0.9563
603.7	16.56	0	A₂	0.9563
597.4	16.74	0.0866	A₁	0.9563
596	16.78	0.0045	B₁	0.9563
592.3	16.88	0	A₂	0.9563
567.6	17.62	0	A₂	0.9563
564.6	17.71	0.0878	B₂	0.9563
564.1	17.73	5.691	B₁	0.9563
554.8	18.02	17.91	B₁	0.9563
554.8	18.02	5.717	A₁	0.9563
553.1	18.08	0.0195	B₂	0.9563
545.7	18.33	0	A₂	0.9563
534.7	18.7	0.2778	A₁	0.9563
526.5	18.99	0.25	B₂	0.9563
526	19.01	0.0615	B₁	0.9563
501.5	19.94	0.3125	B₂	0.9563
494.5	20.22	4.81	A₁	0.9563
482.1	20.74	1.671	B₂	0.9563
481	20.79	1.315	B₁	0.9563
471.3	21.22	0.2203	B₂	0.9563
470.1	21.27	0	A₂	0.9563
454.2	22.02	0	A₂	0.9563
450.6	22.19	0.2559	A₁	0.9563
439.3	22.77	0.1325	B₁	0.9563
409.7	24.41	0.1903	B₂	0.9563
394.2	25.37	0	A₂	0.9563
386.1	25.9	2.014	B₂	0.9563
380.6	26.28	0	A₂	0.9563
374.8	26.68	0.089	B₁	0.9563
373.8	26.75	0.0129	A₁	0.9563
370	27.02	0.0657	B₁	0.9563
369.6	27.05	0	A₂	0.9563
342.1	29.23	0	A₂	0.9563
340.8	29.34	1.366	A₁	0.9563
323.2	30.94	0	A₂	0.9563
321.1	31.14	0.0067	B₁	0.9563
318.5	31.4	0.1475	A₁	0.9563
286.3	34.92	0.6309	B₂	0.9563
277.4	36.05	0.4076	B₁	0.9563
267.6	37.37	0.8804	B₁	0.9563
261.8	38.2	5.415	A₁	0.9563
249.4	40.09	1.107	A₁	0.9563
248.1	40.31	1.839	B₂	0.9563
239.3	41.8	0	A₂	0.9563
222.9	44.87	0	A₂	0.9563
222.8	44.88	4.681	B₁	0.9563
207.7	48.14	0.1225	B₁	0.9563
207.4	48.21	0.2813	B₂	0.9563
183	54.64	1.333	B₁	0.9563
156.6	63.84	0	A₂	0.9563
134.5	74.37	0.5313	B₁	0.9563
121.2	82.49	0	A₂	0.9563
113	88.47	0	A₂	0.9563
95.15	105.1	0.0689	B₁	0.9563
80.42	124.3	0.0145	B₁	0.9563
50.3	198.8	0	A₂	0.9563
47.48	210.6	0.0072	B₁	0.9563
7.996	1251	4.442	B₁	0.9563

Vibrations

Note(s):

#becke3lyp/4-31G freq geom=check guess=check
# scf=(novaracc,conver=8 int=(grid=ultrafine)

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