NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3093	3.233	2.807	A	0.9597
3090	3.236	7.545	A	0.9597
3090	3.236	17.43	A	0.9597
3090	3.236	3.33	A	0.9597
3090	3.237	0.9235	A	0.9597
3089	3.237	4.095	A	0.9597
3077	3.249	0.0135	A	0.9597
3077	3.25	0.0172	A	0.9597
3077	3.25	0.525	A	0.9597
3077	3.25	0.3652	A	0.9597
3076	3.25	0.0464	A	0.9597
3074	3.253	11.74	A	0.9597
3072	3.255	3.323	A	0.9597
3072	3.255	5.285	A	0.9597
3072	3.255	0.3365	A	0.9597
3072	3.255	0.5649	A	0.9597
3071	3.256	0.198	A	0.9597
3026	3.305	8.831	A	0.9597
2984	3.352	4.077	A	0.9597
2931	3.412	5.024	A	0.9597
1606	6.226	0.5278	A	0.9691
1606	6.227	0.065	A	0.9691
1596	6.265	0.2262	A	0.9691
1573	6.355	38.05	A	0.9691
1571	6.367	486.9	A	0.9691
1569	6.372	139	A	0.9691
1568	6.377	274	A	0.9691
1554	6.436	161.9	A	0.9691
1553	6.439	534.3	A	0.9691
1552	6.445	335.5	A	0.9691
1549	6.456	49.67	A	0.9691
1542	6.487	7.664	A	0.9691
1540	6.492	3.747	A	0.9691
1536	6.51	23.39	A	0.9691
1512	6.615	2.015	A	0.9691
1497	6.68	72.19	A	0.9691
1491	6.705	753.7	A	0.9691
1488	6.722	541.5	A	0.9691
1482	6.747	24.29	A	0.9691
1479	6.761	32.66	A	0.9691
1475	6.779	3.602	A	0.9691
1464	6.832	0.0171	A	0.9691
1463	6.834	13.51	A	0.9691
1463	6.837	5.607	A	0.9691
1459	6.854	0.7314	A	0.9691
1454	6.877	16.6	A	0.9691
1448	6.906	57.03	A	0.9691
1442	6.933	185	A	0.9691
1435	6.97	300.5	A	0.9691
1423	7.025	156.4	A	0.9691
1421	7.04	55.32	A	0.9691
1415	7.065	25.58	A	0.9691
1404	7.122	2.136	A	0.9691
1403	7.129	0.3091	A	0.9691
1403	7.129	3.42	A	0.9691
1401	7.139	3.153	A	0.9691
1397	7.158	2.337	A	0.9691
1393	7.176	16.03	A	0.9691
1390	7.192	11.59	A	0.9691
1390	7.194	7.598	A	0.9691
1388	7.203	66.49	A	0.9691
1386	7.215	9.311	A	0.9691
1379	7.254	1.077	A	0.9691
1362	7.343	277.4	A	0.9691
1361	7.347	337.6	A	0.9691
1360	7.352	166.1	A	0.9691
1359	7.36	41.38	A	0.9691
1354	7.384	251.2	A	0.9691
1353	7.391	419.8	A	0.9691
1347	7.425	20.03	A	0.9691
1315	7.602	32.51	A	0.9691
1311	7.625	16.14	A	0.9691
1308	7.646	1.722	A	0.9691
1297	7.713	30.21	A	0.9691
1281	7.808	49.76	A	0.9691
1277	7.833	2.498	A	0.9691
1275	7.844	13.17	A	0.9691
1262	7.927	24.46	A	0.9691
1258	7.947	257.6	A	0.9691
1255	7.966	715.4	A	0.9691
1251	7.992	381.4	A	0.9691
1242	8.055	271	A	0.9691
1223	8.174	44.47	A	0.9691
1201	8.326	14.36	A	0.9691
1197	8.354	9.085	A	0.9691
1192	8.392	4.197	A	0.9691
1187	8.427	1.991	A	0.9691
1181	8.468	88.26	A	0.9691
1175	8.512	43.75	A	0.9691
1171	8.54	228.2	A	0.9691
1162	8.606	7.899	A	0.9691
1153	8.675	133.6	A	0.9691
1151	8.691	304.3	A	0.9691
1137	8.794	16.48	A	0.9691
1121	8.921	8.16	A	0.9691
1116	8.961	4.185	A	0.9691
1102	9.075	4.223	A	0.9691
1096	9.125	6.701	A	0.9691
1067	9.371	9.475	A	0.9794
1050	9.525	2.857	A	0.9794
1038	9.631	1.083	A	0.9794
1017	9.833	9.436	A	0.9794
1013	9.874	8.781	A	0.9794
996.7	10.03	27.19	A	0.9794
989.8	10.1	11.72	A	0.9794
987.2	10.13	0.6756	A	0.9794
982.7	10.18	0.0008	A	0.9794
981.7	10.19	1.603	A	0.9794
981.1	10.19	0.0009	A	0.9794
979.2	10.21	0.0038	A	0.9794
977.2	10.23	0.006	A	0.9794
975.8	10.25	0.0042	A	0.9794
938.7	10.65	2.334	A	0.9794
925.6	10.8	109.8	A	0.9794
919.9	10.87	63.37	A	0.9794
916.8	10.91	0.0007	A	0.9794
908.3	11.01	3.014	A	0.9794
904.1	11.06	0.0654	A	0.9794
897.6	11.14	0.1499	A	0.9794
872.4	11.46	0.5087	A	0.9794
871	11.48	0.0155	A	0.9794
849.1	11.78	0.2119	A	0.9794
832.9	12.01	0.107	A	0.9794
831	12.03	0.2605	A	0.9794
829.7	12.05	0.5039	A	0.9794
829.1	12.06	2.102	A	0.9794
825.8	12.11	0.0022	A	0.9794
820.7	12.19	1.402	A	0.9794
816.8	12.24	0.1601	A	0.9794
815.2	12.27	2.252	A	0.9794
807.3	12.39	0.0092	A	0.9794
800.4	12.49	41.94	A	0.9794
784	12.76	1.662	A	0.9794
749.7	13.34	0.0163	A	0.9794
744.1	13.44	0.0019	A	0.9794
739.2	13.53	0.0074	A	0.9794
731.2	13.68	0.0056	A	0.9794
729.7	13.7	0.0031	A	0.9794
727	13.76	0	A	0.9794
725.6	13.78	0.0005	A	0.9794
720.9	13.87	0.2582	A	0.9794
716.3	13.96	0.0096	A	0.9794
702.6	14.23	9.421	A	0.9794
694.7	14.39	0.8363	A	0.9794
679.4	14.72	0.5822	A	0.9794
676.4	14.78	0.0312	A	0.9794
646.9	15.46	0.0009	A	0.9794
646.1	15.48	0.0076	A	0.9794
643.5	15.54	0.0083	A	0.9794
639.5	15.64	0.3949	A	0.9794
634.6	15.76	0.6386	A	0.9794
625.6	15.98	0.1063	A	0.9794
621.1	16.1	0.0059	A	0.9794
615.8	16.24	0.1174	A	0.9794
604.6	16.54	0.0241	A	0.9794
601.6	16.62	0.6741	A	0.9794
598	16.72	0.0161	A	0.9794
595	16.81	0.005	A	0.9794
594.7	16.82	0.1905	A	0.9794
591.7	16.9	0.0027	A	0.9794
583.2	17.15	0.402	A	0.9794
575.3	17.38	0.1594	A	0.9794
574.3	17.41	0.0294	A	0.9794
570.1	17.54	1.377	A	0.9794
562.7	17.77	12.13	A	0.9794
562.6	17.78	0.1177	A	0.9794
557.3	17.94	3.791	A	0.9794
555.3	18.01	0.7963	A	0.9794
544.2	18.38	0.184	A	0.9794
535.4	18.68	0.4166	A	0.9794
532.6	18.78	0.7067	A	0.9794
525.8	19.02	0.0418	A	0.9794
525.1	19.05	0.0069	A	0.9794
509.1	19.64	0.5355	A	0.9794
489.3	20.44	0.7765	A	0.9794
484.2	20.65	0.3337	A	0.9794
477.3	20.95	0.3038	A	0.9794
465.9	21.46	0.5512	A	0.9794
460.6	21.71	0.0175	A	0.9794
444.9	22.48	0.0793	A	0.9794
437.9	22.83	0.3551	A	0.9794
436.4	22.91	0.0015	A	0.9794
409.8	24.4	0.5604	A	0.9794
400.1	24.99	0.2334	A	0.9794
390.3	25.62	0	A	0.9794
383	26.11	0.0081	A	0.9794
381.6	26.21	0.0044	A	0.9794
378.5	26.42	0.1305	A	0.9794
369.5	27.07	0.0029	A	0.9794
367	27.24	0.0484	A	0.9794
358.5	27.89	0.0619	A	0.9794
345.9	28.91	0.0042	A	0.9794
331.3	30.19	0.003	A	0.9794
318.4	31.41	0.016	A	0.9794
312.2	32.03	0.0539	A	0.9794
293.6	34.06	0.042	A	0.9794
293.5	34.07	0.3266	A	0.9794
287.2	34.82	1.946	A	0.9794
262.2	38.13	0.0268	A	0.9794
259.2	38.59	0.0072	A	0.9794
255.4	39.16	1.229	A	0.9794
249.4	40.09	0.002	A	0.9794
243.5	41.06	0.0569	A	0.9794
230.1	43.46	3.038	A	0.9794
229.5	43.57	0	A	0.9794
220.8	45.3	0.997	A	0.9794
218.9	45.68	0.5688	A	0.9794
215	46.51	0.0003	A	0.9794
180.2	55.5	0.0642	A	0.9794
166.7	59.99	0.7467	A	0.9794
141.4	70.73	0.0258	A	0.9794
135	74.05	0.012	A	0.9794
127.9	78.21	0.0004	A	0.9794
109.3	91.45	0.0014	A	0.9794
95.23	105	0.006	A	0.9794
69.52	143.8	0.2926	A	0.9794
51.58	193.9	6.736	A	0.9794
40.54	246.7	0.0041	A	0.9794
36.52	273.8	0.1714	A	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