NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3116	3.21	32.37	A	0.9597
3115	3.211	94.77	B	0.9597
3114	3.211	23.96	A	0.9597
3113	3.212	7.369	B	0.9597
3113	3.213	12.3	A	0.9597
3096	3.23	0.0881	B	0.9597
3094	3.232	0.4396	A	0.9597
3093	3.233	1.006	B	0.9597
3091	3.235	0.0612	A	0.9597
3091	3.236	0.0053	B	0.9597
3069	3.258	59.67	A	0.9597
3065	3.262	27.62	A	0.9597
3064	3.263	58.74	B	0.9597
3063	3.264	7.529	A	0.9597
3063	3.265	5.078	B	0.9597
3057	3.271	5.731	B	0.9597
3056	3.272	19.14	A	0.9597
3051	3.278	0.4343	B	0.9597
1624	6.156	5.748	A	0.9691
1618	6.182	1.955	B	0.9691
1608	6.221	2.711	B	0.9691
1604	6.235	0.3962	A	0.9691
1601	6.246	3.947	A	0.9691
1600	6.25	13.87	B	0.9691
1598	6.257	8.948	A	0.9691
1592	6.281	9.509	B	0.9691
1588	6.298	4.124	A	0.9691
1586	6.305	2.185	B	0.9691
1560	6.408	0.4977	B	0.9691
1547	6.466	0.0731	A	0.9691
1541	6.49	1.094	B	0.9691
1533	6.525	0.4348	A	0.9691
1508	6.633	3.673	B	0.9691
1504	6.65	3.308	A	0.9691
1488	6.722	8.767	A	0.9691
1486	6.731	1.15	B	0.9691
1469	6.807	0.7066	B	0.9691
1467	6.819	0.041	A	0.9691
1454	6.877	0.316	B	0.9691
1445	6.919	0.0585	A	0.9691
1436	6.964	0.1216	B	0.9691
1426	7.011	2.777	B	0.9691
1415	7.066	0.6313	A	0.9691
1403	7.128	7.362	B	0.9691
1397	7.157	5.261	A	0.9691
1384	7.225	4.07	A	0.9691
1378	7.256	2.246	A	0.9691
1373	7.281	1.334	B	0.9691
1367	7.317	16.5	B	0.9691
1363	7.337	7.532	A	0.9691
1349	7.412	17.84	A	0.9691
1341	7.456	0.0109	A	0.9691
1340	7.464	2.022	B	0.9691
1336	7.485	3.305	B	0.9691
1333	7.499	11.51	B	0.9691
1333	7.502	2.372	A	0.9691
1309	7.642	0.5348	A	0.9691
1305	7.664	1.853	B	0.9691
1300	7.695	12.23	A	0.9691
1281	7.806	3.381	A	0.9691
1273	7.854	2.08	B	0.9691
1269	7.881	1.542	A	0.9691
1245	8.034	0.0059	A	0.9691
1244	8.039	0.7751	B	0.9691
1239	8.073	0.0739	A	0.9691
1229	8.136	6.96	B	0.9691
1222	8.186	6.65	A	0.9691
1221	8.192	1.573	B	0.9691
1211	8.259	0.2828	B	0.9691
1208	8.276	1.53	A	0.9691
1201	8.327	2.843	A	0.9691
1174	8.519	0.3285	B	0.9691
1166	8.578	0.6651	A	0.9691
1160	8.623	0.0386	B	0.9691
1156	8.651	4.099	A	0.9691
1147	8.719	0.251	B	0.9691
1139	8.779	0.1399	A	0.9691
1119	8.938	1.827	A	0.9691
1108	9.023	2.785	B	0.9691
1097	9.112	0.8687	B	0.9691
1096	9.124	1.225	A	0.9691
1082	9.245	2.826	A	0.9691
1080	9.263	3.532	B	0.9691
1067	9.369	2.74	B	0.9794
1041	9.611	0.9963	A	0.9794
1004	9.956	0.0106	B	0.9794
963.8	10.38	0.2539	B	0.9794
961.6	10.4	0.0629	A	0.9794
950.2	10.52	0	A	0.9794
946.6	10.56	0.3138	B	0.9794
942.8	10.61	0.0005	A	0.9794
938.6	10.65	0.1355	B	0.9794
931.2	10.74	0.0097	A	0.9794
922.8	10.84	1.999	B	0.9794
918.8	10.88	0.0026	A	0.9794
910.4	10.98	0.2696	A	0.9794
879.5	11.37	0.6253	B	0.9794
867.7	11.52	0.0032	A	0.9794
867.5	11.53	0.3446	A	0.9794
857.7	11.66	5.925	B	0.9794
851.9	11.74	2.739	B	0.9794
849.1	11.78	0.002	A	0.9794
838.6	11.92	59.4	B	0.9794
834.6	11.98	0.9196	B	0.9794
832.5	12.01	0.7299	A	0.9794
813.6	12.29	0.4334	B	0.9794
810.5	12.34	0.0118	A	0.9794
805.6	12.41	0.0183	A	0.9794
793.4	12.6	2.966	B	0.9794
784.2	12.75	0.0236	A	0.9794
779.4	12.83	8.705	B	0.9794
772	12.95	118.4	B	0.9794
768.9	13.01	0.4373	B	0.9794
764	13.09	3.582	A	0.9794
762.4	13.12	0.0036	A	0.9794
731.3	13.67	13.12	B	0.9794
726.7	13.76	0.0307	A	0.9794
726.5	13.77	0.0889	B	0.9794
721.3	13.86	0.149	B	0.9794
716.9	13.95	3.336	A	0.9794
715.9	13.97	3.084	B	0.9794
706.8	14.15	0.1031	A	0.9794
676.7	14.78	1.34	B	0.9794
676.4	14.78	0.0021	A	0.9794
649.1	15.41	0.9105	A	0.9794
648.5	15.42	0.71	A	0.9794
645.1	15.5	1.357	B	0.9794
640	15.62	2.222	B	0.9794
629.5	15.89	0.0104	A	0.9794
627.4	15.94	0.3928	B	0.9794
621.5	16.09	0.067	B	0.9794
608.9	16.42	0.0027	A	0.9794
599.5	16.68	2.647	A	0.9794
593.9	16.84	0.8807	B	0.9794
593.8	16.84	0	A	0.9794
589.2	16.97	5.96	A	0.9794
584.4	17.11	4.138	B	0.9794
573.5	17.44	0	B	0.9794
550.4	18.17	0.0202	B	0.9794
549.4	18.2	0.0158	A	0.9794
544.6	18.36	1.741	A	0.9794
543	18.41	0.0285	A	0.9794
534.9	18.7	0.1409	B	0.9794
529.4	18.89	0.3974	B	0.9794
507.4	19.71	0.8794	B	0.9794
492.3	20.31	0.3721	A	0.9794
489.8	20.42	0.0025	A	0.9794
486.6	20.55	0.5172	B	0.9794
483.1	20.7	0.7136	B	0.9794
461.2	21.68	0.0057	B	0.9794
451.5	22.15	0.0021	A	0.9794
442.2	22.61	0.6624	A	0.9794
409.2	24.44	0.1337	A	0.9794
390.3	25.62	0.0731	B	0.9794
385.6	25.93	0.1008	B	0.9794
384.8	25.99	0	A	0.9794
365.3	27.38	0.0001	A	0.9794
348.3	28.71	0.0005	A	0.9794
340.7	29.35	0.9486	B	0.9794
336.3	29.73	0.0025	A	0.9794
330.7	30.24	0.0392	B	0.9794
302.7	33.03	0.0001	A	0.9794
284.8	35.12	2.467	B	0.9794
275	36.36	0.5405	A	0.9794
273.9	36.51	0.0459	B	0.9794
264.1	37.87	0.0048	A	0.9794
258.7	38.65	0.4221	B	0.9794
244.9	40.83	0.0006	A	0.9794
244.6	40.88	0.8779	B	0.9794
193.4	51.7	0	A	0.9794
183.2	54.6	0.0263	B	0.9794
139.2	71.86	0	A	0.9794
120.5	83	0.07	B	0.9794
113.3	88.24	0.003	A	0.9794
109.1	91.7	0.0036	B	0.9794
97.38	102.7	0.8148	B	0.9794
74.19	134.8	1.505	B	0.9794
34.82	287.2	0	A	0.9794
8.183	1222	0.0002	B	0.9794
5.211	1919	0.0005	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