NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3096	3.23	51.9	A₁	0.9597
3083	3.244	12.92	B₂	0.9597
3072	3.255	43.16	A₁	0.9597
3069	3.258	66.03	B₂	0.9597
3069	3.259	126.1	A₁	0.9597
3068	3.26	71.67	B₂	0.9597
3066	3.262	5.838	A₁	0.9597
3057	3.271	0.7671	A₁	0.9597
3056	3.272	49.57	B₂	0.9597
3055	3.273	0.1227	A₁	0.9597
3055	3.273	27	B₂	0.9597
3053	3.276	7.17	A₁	0.9597
3053	3.276	0.1854	B₂	0.9597
3051	3.277	0.903	B₂	0.9597
3051	3.278	0.7259	A₁	0.9597
3050	3.278	15.14	B₂	0.9597
3050	3.279	0.1324	A₁	0.9597
3049	3.279	4.481	B₂	0.9597
3048	3.28	4.64	A₁	0.9597
3048	3.281	0.0164	B₂	0.9597
1627	6.145	9.607	B₂	0.9691
1611	6.207	3.695	A₁	0.9691
1609	6.217	32.23	B₂	0.9691
1605	6.232	9.797	B₂	0.9691
1598	6.257	3.779	A₁	0.9691
1595	6.269	1.871	A₁	0.9691
1582	6.322	0.3164	B₂	0.9691
1578	6.338	7.585	A₁	0.9691
1572	6.362	1.496	B₂	0.9691
1570	6.369	0.6116	A₁	0.9691
1559	6.413	12.98	B₂	0.9691
1559	6.414	4.732	A₁	0.9691
1541	6.491	0.27	B₂	0.9691
1531	6.53	11.15	B₂	0.9691
1526	6.553	0.1022	A₁	0.9691
1525	6.558	62.16	B₂	0.9691
1512	6.615	0.0263	B₂	0.9691
1501	6.66	1.87	B₂	0.9691
1498	6.677	5.552	A₁	0.9691
1482	6.746	5.112	A₁	0.9691
1476	6.776	0.5793	B₂	0.9691
1475	6.779	45.98	A₁	0.9691
1458	6.857	0.1239	A₁	0.9691
1447	6.909	4.496	B₂	0.9691
1445	6.921	0.5792	B₂	0.9691
1443	6.93	0.1093	A₁	0.9691
1438	6.954	7.794	A₁	0.9691
1428	7.001	7.554	A₁	0.9691
1416	7.06	0.2174	A₁	0.9691
1415	7.067	0.7351	B₂	0.9691
1412	7.081	0.0755	B₂	0.9691
1410	7.093	3.072	A₁	0.9691
1400	7.144	0.1247	B₂	0.9691
1395	7.17	0.4184	B₂	0.9691
1394	7.171	1.69	A₁	0.9691
1391	7.191	0.2927	B₂	0.9691
1390	7.193	0.9961	A₁	0.9691
1375	7.275	0.8683	B₂	0.9691
1374	7.276	0.5523	A₁	0.9691
1366	7.322	1.247	A₁	0.9691
1362	7.341	4.89	A₁	0.9691
1360	7.352	0.0288	B₂	0.9691
1356	7.376	10.3	B₂	0.9691
1352	7.398	4.502	A₁	0.9691
1345	7.432	1.167	A₁	0.9691
1339	7.468	1.09	A₁	0.9691
1332	7.508	0.4464	B₂	0.9691
1317	7.593	0.2089	A₁	0.9691
1312	7.623	1.15	A₁	0.9691
1301	7.689	106.4	B₂	0.9691
1290	7.754	8.672	B₂	0.9691
1289	7.758	1.958	A₁	0.9691
1280	7.81	0.4508	A₁	0.9691
1267	7.892	7.791	A₁	0.9691
1266	7.897	1.181	B₂	0.9691
1256	7.959	0.2915	B₂	0.9691
1256	7.964	4.698	B₂	0.9691
1246	8.026	0.0358	A₁	0.9691
1222	8.184	2.175	B₂	0.9691
1215	8.232	0.3073	B₂	0.9691
1205	8.296	1.066	A₁	0.9691
1203	8.312	0.1764	A₁	0.9691
1190	8.406	0.0037	B₂	0.9691
1189	8.411	0.8341	A₁	0.9691
1178	8.492	0.1792	A₁	0.9691
1175	8.511	0.04	B₂	0.9691
1168	8.561	2.055	A₁	0.9691
1160	8.62	0	B₂	0.9691
1154	8.665	0.3991	A₁	0.9691
1140	8.769	10.95	B₂	0.9691
1139	8.781	0.9717	A₁	0.9691
1133	8.826	7.957	B₂	0.9691
1127	8.876	0.9943	A₁	0.9691
1103	9.062	1.594	B₂	0.9691
1087	9.203	7.364	A₁	0.9691
1087	9.204	0.7938	B₂	0.9691
1075	9.306	0.0113	A₁	0.9794
1067	9.37	0.4387	A₁	0.9794
1060	9.43	0.1298	B₂	0.9794
1039	9.623	0.6116	A₁	0.9794
1005	9.954	1.208	A₁	0.9794
981.9	10.18	1.478	A₁	0.9794
968.6	10.32	0.9728	B₂	0.9794
957.2	10.45	0	A₂	0.9794
952.4	10.5	0.0146	B₁	0.9794
952.3	10.5	0.9513	B₁	0.9794
949.1	10.54	0	A₂	0.9794
934.6	10.7	0.1279	A₁	0.9794
927.6	10.78	0	A₂	0.9794
912.1	10.96	7.091	B₂	0.9794
901.2	11.1	0.0046	B₂	0.9794
889.8	11.24	0	A₂	0.9794
887.2	11.27	79.19	B₁	0.9794
881.8	11.34	75.79	B₁	0.9794
877.1	11.4	0	A₂	0.9794
867.4	11.53	1.144	B₁	0.9794
864.3	11.57	0	A₂	0.9794
855.5	11.69	1.39	B₂	0.9794
855.3	11.69	0.0057	A₁	0.9794
850	11.76	48.04	B₁	0.9794
843.7	11.85	0	A₂	0.9794
839.7	11.91	0.1005	B₂	0.9794
834.7	11.98	0.1306	B₁	0.9794
817.2	12.24	0	A₂	0.9794
806.7	12.4	6.83	B₁	0.9794
801.6	12.48	0	A₂	0.9794
792.4	12.62	0	A₂	0.9794
783.8	12.76	1.153	B₂	0.9794
780.9	12.81	2.492	B₂	0.9794
777.1	12.87	0.002	A₁	0.9794
775.3	12.9	14.64	B₁	0.9794
771	12.97	10.84	B₁	0.9794
767.6	13.03	0	A₂	0.9794
765.7	13.06	8.942	B₂	0.9794
750.1	13.33	20.75	B₁	0.9794
749.8	13.34	3.322	A₁	0.9794
743.6	13.45	0.7039	B₁	0.9794
741.2	13.49	0	A₂	0.9794
738.4	13.54	0.2319	A₁	0.9794
730.7	13.69	0.6897	B₁	0.9794
721.6	13.86	0.0237	A₁	0.9794
716.7	13.95	0	A₂	0.9794
711.6	14.05	1.929	B₁	0.9794
708.6	14.11	0.9652	B₂	0.9794
704.8	14.19	0	A₂	0.9794
699.7	14.29	0	A₂	0.9794
679.3	14.72	0.0002	B₁	0.9794
677.2	14.77	3.842	B₂	0.9794
668.8	14.95	0	A₂	0.9794
640.5	15.61	0.0962	A₁	0.9794
634.8	15.75	0	A₂	0.9794
634.5	15.76	4.914	B₂	0.9794
632	15.82	0	A₂	0.9794
626.8	15.95	0.0458	B₂	0.9794
626.2	15.97	0.6464	B₂	0.9794
619.5	16.14	0	A₂	0.9794
616.1	16.23	0.012	B₂	0.9794
614.6	16.27	0	A₂	0.9794
613	16.31	0.0523	A₁	0.9794
612.4	16.33	0	A₂	0.9794
595.9	16.78	6.911	B₁	0.9794
590.5	16.93	0.369	B₂	0.9794
578.3	17.29	0	A₂	0.9794
572.6	17.46	4.974	B₂	0.9794
553.5	18.07	0.7668	A₁	0.9794
547.2	18.27	1.186	B₁	0.9794
540.7	18.49	9.976	B₁	0.9794
538.7	18.56	0.2182	B₁	0.9794
530.5	18.85	0.0192	B₁	0.9794
528.9	18.91	7.304	B₂	0.9794
518.3	19.29	2.751	A₁	0.9794
518.2	19.3	0.008	B₂	0.9794
516.3	19.37	0.0121	B₁	0.9794
502.9	19.88	0	A₂	0.9794
502.5	19.9	0.8504	A₁	0.9794
480.7	20.8	0	A₂	0.9794
478.3	20.91	0.0199	B₁	0.9794
461.8	21.65	0.0115	B₂	0.9794
456.2	21.92	1.436	A₁	0.9794
432.7	23.11	3.168	A₁	0.9794
431.9	23.15	0.2509	B₂	0.9794
424.4	23.56	5.14	A₁	0.9794
411.2	24.32	0.0339	B₁	0.9794
408.9	24.46	0	A₂	0.9794
399.2	25.05	0.1146	A₁	0.9794
386.9	25.84	0	A₂	0.9794
384.4	26.02	1.168	A₁	0.9794
381.5	26.21	0.3043	B₁	0.9794
359.5	27.82	4.835	A₁	0.9794
337.5	29.63	0	A₂	0.9794
335.9	29.77	0.4545	B₁	0.9794
334.4	29.9	0.4561	B₂	0.9794
326	30.67	0	A₂	0.9794
319.5	31.3	0.2306	B₂	0.9794
312.9	31.96	0.8794	B₁	0.9794
301.3	33.19	0.044	A₁	0.9794
287.4	34.79	0	A₂	0.9794
281.3	35.54	0	A₂	0.9794
265.2	37.71	0	A₂	0.9794
254.5	39.29	0.2188	B₁	0.9794
231.5	43.19	0.1153	B₁	0.9794
223.8	44.68	0.9273	B₂	0.9794
220.3	45.39	0	A₂	0.9794
209.8	47.67	0.0038	A₁	0.9794
182.6	54.76	0.0131	B₁	0.9794
162.7	61.47	0.8825	B₁	0.9794
157.3	63.59	0	A₂	0.9794
135.6	73.77	8.217	B₂	0.9794
122.1	81.91	1.27	B₁	0.9794
116.3	85.96	0.1067	B₁	0.9794
98.46	101.6	1.789	B₁	0.9794
98.05	102	0	A₂	0.9794
64.53	155	0.0009	B₁	0.9794
53.77	186	0	A₂	0.9794
26.23	381.2	0	A₂	0.9794
24.17	413.7	0.2441	B₁	0.9794

Vibrations

Note(s):

# b3lyp/6-31G* freq guess=check geom=check 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