NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3146	3.179	16.32	A	0.9597
3138	3.187	2.067	A	0.9597
3136	3.189	27.96	A	0.9597
3113	3.212	29.8	A	0.9597
3111	3.214	30.57	A	0.9597
3110	3.216	34	A	0.9597
3109	3.217	55.03	A	0.9597
3098	3.228	4.628	A	0.9597
3097	3.229	4.842	A	0.9597
3096	3.23	16.95	A	0.9597
3093	3.233	14.71	A	0.9597
3092	3.234	8.733	A	0.9597
3092	3.234	18.68	A	0.9597
3090	3.237	1.722	A	0.9597
3088	3.238	0.1992	A	0.9597
3084	3.242	9.944	A	0.9597
3084	3.243	8.893	A	0.9597
3074	3.253	35.1	A	0.9597
3073	3.254	30.25	A	0.9597
3073	3.254	46.1	A	0.9597
3072	3.255	36.67	A	0.9597
3063	3.265	21.5	A	0.9597
3059	3.269	0.7125	A	0.9597
3059	3.269	1.552	A	0.9597
3059	3.269	0.5232	A	0.9597
3058	3.27	0.4477	A	0.9597
1618	6.179	0.0235	A	0.9691
1615	6.191	0.0201	A	0.9691
1615	6.192	0.3647	A	0.9691
1612	6.203	0.9804	A	0.9691
1611	6.207	0.5159	A	0.9691
1605	6.232	4.617	A	0.9691
1603	6.237	0.2089	A	0.9691
1602	6.244	10.43	A	0.9691
1594	6.274	0.4042	A	0.9691
1586	6.306	0.4087	A	0.9691
1583	6.316	0.1053	A	0.9691
1582	6.322	0.8798	A	0.9691
1579	6.332	1.046	A	0.9691
1571	6.366	1.314	A	0.9691
1563	6.397	0.0154	A	0.9691
1543	6.48	7.874	A	0.9691
1538	6.502	5.217	A	0.9691
1525	6.556	7.13	A	0.9691
1509	6.625	8.307	A	0.9691
1498	6.676	41.99	A	0.9691
1497	6.68	6.716	A	0.9691
1491	6.706	13.32	A	0.9691
1480	6.758	6.163	A	0.9691
1470	6.803	15.47	A	0.9691
1464	6.829	2.616	A	0.9691
1459	6.853	6.499	A	0.9691
1455	6.875	7.511	A	0.9691
1449	6.9	1.818	A	0.9691
1442	6.933	0.0046	A	0.9691
1436	6.962	51.13	A	0.9691
1434	6.975	14.37	A	0.9691
1417	7.056	14.56	A	0.9691
1402	7.133	14.15	A	0.9691
1388	7.207	34.41	A	0.9691
1379	7.254	9.641	A	0.9691
1372	7.29	6.656	A	0.9691
1366	7.319	8.183	A	0.9691
1355	7.381	0.3877	A	0.9691
1348	7.421	5.318	A	0.9691
1343	7.446	0.4237	A	0.9691
1339	7.468	0.3367	A	0.9691
1334	7.496	3.099	A	0.9691
1332	7.507	2.821	A	0.9691
1332	7.509	1.37	A	0.9691
1328	7.529	0.4634	A	0.9691
1324	7.553	0.0439	A	0.9691
1320	7.577	3.828	A	0.9691
1317	7.592	4.312	A	0.9691
1308	7.647	0.2739	A	0.9691
1304	7.669	3.122	A	0.9691
1291	7.745	0.1489	A	0.9691
1287	7.77	2.272	A	0.9691
1276	7.835	0.2344	A	0.9691
1271	7.868	2.149	A	0.9691
1266	7.899	0.0764	A	0.9691
1254	7.973	0.2205	A	0.9691
1247	8.016	2.473	A	0.9691
1245	8.03	5.537	A	0.9691
1241	8.057	1.549	A	0.9691
1238	8.079	1.064	A	0.9691
1232	8.115	0.2054	A	0.9691
1218	8.212	0.411	A	0.9691
1214	8.237	1.791	A	0.9691
1210	8.265	2.609	A	0.9691
1184	8.446	3.806	A	0.9691
1177	8.496	3.928	A	0.9691
1175	8.508	0.7566	A	0.9691
1171	8.536	0.5655	A	0.9691
1168	8.561	0.5076	A	0.9691
1165	8.585	0.5018	A	0.9691
1156	8.654	0.0266	A	0.9691
1136	8.802	0.5795	A	0.9691
1130	8.848	0.1274	A	0.9691
1125	8.892	1.572	A	0.9691
1112	8.991	0.8899	A	0.9691
1107	9.036	0.0137	A	0.9691
1092	9.157	0.94	A	0.9691
1087	9.2	1.187	A	0.9691
1077	9.287	0.7364	A	0.9794
1075	9.303	5.328	A	0.9794
1069	9.357	2.616	A	0.9794
1067	9.372	0.8835	A	0.9794
1062	9.42	9.565	A	0.9794
1051	9.516	0.1825	A	0.9794
1039	9.627	1.915	A	0.9794
1008	9.925	0.3351	A	0.9794
1006	9.945	0.6272	A	0.9794
999	10.01	1.328	A	0.9794
990.6	10.1	0.0828	A	0.9794
958.6	10.43	0.0009	A	0.9794
956.6	10.45	0.0002	A	0.9794
955.4	10.47	0.006	A	0.9794
952.7	10.5	0	A	0.9794
939.8	10.64	0.199	A	0.9794
926.5	10.79	0.4285	A	0.9794
920.3	10.87	0.2475	A	0.9794
919	10.88	2.352	A	0.9794
913.3	10.95	0.2037	A	0.9794
908.1	11.01	0.1101	A	0.9794
902.4	11.08	0.006	A	0.9794
902	11.09	0.3388	A	0.9794
896.2	11.16	0.5853	A	0.9794
882.4	11.33	0.3475	A	0.9794
863.1	11.59	0.5435	A	0.9794
851.8	11.74	0.0113	A	0.9794
850.5	11.76	0.8667	A	0.9794
847.8	11.8	0.7949	A	0.9794
842.9	11.86	0.0212	A	0.9794
842	11.88	0.5783	A	0.9794
830.6	12.04	0.008	A	0.9794
811.8	12.32	0.1902	A	0.9794
809.9	12.35	0.4367	A	0.9794
806.1	12.41	54.67	A	0.9794
804.8	12.43	3.206	A	0.9794
796.9	12.55	0.525	A	0.9794
789.9	12.66	38.85	A	0.9794
782.7	12.78	18.58	A	0.9794
782.4	12.78	2.025	A	0.9794
768.6	13.01	1.077	A	0.9794
765.6	13.06	0.0345	A	0.9794
758.3	13.19	0.0024	A	0.9794
754.9	13.25	4.055	A	0.9794
753.6	13.27	67.66	A	0.9794
751.8	13.3	50.37	A	0.9794
749.3	13.35	28.1	A	0.9794
738.4	13.54	3.093	A	0.9794
738.2	13.55	1.579	A	0.9794
731.2	13.68	0.3333	A	0.9794
728.5	13.73	2.01	A	0.9794
714.6	13.99	0.5035	A	0.9794
711.9	14.05	5.73	A	0.9794
709.7	14.09	15.02	A	0.9794
706.4	14.16	0.9955	A	0.9794
697.9	14.33	1.159	A	0.9794
694.1	14.41	0.5713	A	0.9794
692.9	14.43	0.3387	A	0.9794
677.5	14.76	0.5332	A	0.9794
674.1	14.83	0.0437	A	0.9794
662	15.1	1.077	A	0.9794
660.3	15.14	0.9603	A	0.9794
645.5	15.49	0.2171	A	0.9794
640.9	15.6	1.981	A	0.9794
633.4	15.79	6.831	A	0.9794
627.5	15.94	7.712	A	0.9794
624	16.02	0.4183	A	0.9794
620.3	16.12	4.109	A	0.9794
614	16.29	1.245	A	0.9794
608.5	16.43	1.67	A	0.9794
597.1	16.75	0.9425	A	0.9794
584.4	17.11	0.0528	A	0.9794
579.8	17.25	7.027	A	0.9794
570.4	17.53	3.098	A	0.9794
560.7	17.84	0.2087	A	0.9794
554.5	18.03	0.0003	A	0.9794
546	18.31	4.946	A	0.9794
545.2	18.34	1.864	A	0.9794
544.1	18.38	0.3062	A	0.9794
537.5	18.6	0.0459	A	0.9794
527.5	18.96	0.0101	A	0.9794
513.6	19.47	0.5437	A	0.9794
502.4	19.91	0.1806	A	0.9794
486.4	20.56	0.0713	A	0.9794
472.4	21.17	0.3463	A	0.9794
470.5	21.25	1.576	A	0.9794
463.3	21.58	0.8047	A	0.9794
463	21.6	0.8418	A	0.9794
449.3	22.26	0.1348	A	0.9794
447.1	22.37	2.416	A	0.9794
439.6	22.75	6.046	A	0.9794
431.6	23.17	1.109	A	0.9794
431.1	23.2	0.3479	A	0.9794
414.4	24.13	0.2129	A	0.9794
406.6	24.59	0.1229	A	0.9794
402	24.87	2.471	A	0.9794
386.5	25.87	0.4571	A	0.9794
375.4	26.64	0.131	A	0.9794
354.8	28.18	0.5557	A	0.9794
337.1	29.66	0.5633	A	0.9794
326.7	30.6	0.0807	A	0.9794
313.9	31.86	0.1201	A	0.9794
300.3	33.3	0.4746	A	0.9794
299.3	33.41	0.0074	A	0.9794
290.5	34.42	0.1274	A	0.9794
288.4	34.68	0.0474	A	0.9794
277.1	36.09	0.1166	A	0.9794
269.4	37.12	0.0047	A	0.9794
252.1	39.66	0.3051	A	0.9794
250.6	39.9	0.2731	A	0.9794
219.1	45.63	0.0086	A	0.9794
172.2	58.07	0.4921	A	0.9794
171.6	58.27	0.0897	A	0.9794
158.8	62.97	0.0522	A	0.9794
149.3	66.97	0.3032	A	0.9794
141.8	70.51	0.0601	A	0.9794
140.6	71.14	0.0453	A	0.9794
130.6	76.58	0.0219	A	0.9794
107.1	93.34	0.0165	A	0.9794
82.28	121.5	1.092	A	0.9794
74.25	134.7	0.4355	A	0.9794
69.99	142.9	0.0119	A	0.9794
64.47	155.1	0.1096	A	0.9794
63.57	157.3	0.0497	A	0.9794
48.92	204.4	0.2206	A	0.9794
39.03	256.2	0.0422	A	0.9794
27.17	368.1	0	A	0.9794
10.25	975.7	0.0148	A	0.9794
7.989	1252	0.0006	A	0.9794
3.641	2747	0.0006	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