NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3116	3.21	1.518	A₁	0.9597
3115	3.21	132.7	A₁	0.9597
3113	3.213	27.25	B₂	0.9597
3112	3.213	7.024	B₂	0.9597
3110	3.216	3.714	A₁	0.9597
3109	3.216	57.56	B₂	0.9597
3108	3.218	15.27	A₁	0.9597
3105	3.22	0.5666	A₁	0.9597
3103	3.223	0.9221	B₂	0.9597
3095	3.231	0.9801	B₂	0.9597
3094	3.232	4.209	A₁	0.9597
3090	3.236	0.0002	A₁	0.9597
3090	3.236	4.098	B₂	0.9597
3088	3.238	0.1423	B₂	0.9597
3087	3.239	0.9981	A₁	0.9597
3084	3.243	2.791	A₁	0.9597
3081	3.246	9.534	B₂	0.9597
3080	3.247	7.789	B₂	0.9597
3072	3.255	11.49	A₁	0.9597
3072	3.255	92.79	B₂	0.9597
3063	3.265	32.43	A₁	0.9597
3063	3.265	20.36	B₂	0.9597
3058	3.27	2.113	A₁	0.9597
3058	3.27	0.0092	B₂	0.9597
1615	6.191	0.4859	B₂	0.9691
1615	6.192	0.8159	A₁	0.9691
1609	6.213	0.0716	A₁	0.9691
1608	6.217	1.585	B₂	0.9691
1604	6.234	0.0081	B₂	0.9691
1602	6.24	18.26	A₁	0.9691
1602	6.244	4.953	B₂	0.9691
1599	6.254	0.0362	A₁	0.9691
1593	6.277	14.48	B₂	0.9691
1592	6.283	0.1152	A₁	0.9691
1585	6.311	0.6318	A₁	0.9691
1585	6.311	2.18	B₂	0.9691
1571	6.365	5.412	B₂	0.9691
1559	6.416	0.046	A₁	0.9691
1553	6.437	0.0497	B₂	0.9691
1551	6.449	0.4175	A₁	0.9691
1542	6.484	4.438	B₂	0.9691
1539	6.498	4.04	A₁	0.9691
1500	6.666	0.1378	A₁	0.9691
1496	6.683	1.518	B₂	0.9691
1492	6.701	14.92	A₁	0.9691
1486	6.729	0.6469	B₂	0.9691
1483	6.743	6.277	B₂	0.9691
1480	6.757	4.628	B₂	0.9691
1469	6.805	0.2702	A₁	0.9691
1463	6.837	2.643	A₁	0.9691
1451	6.89	0.7759	A₁	0.9691
1451	6.892	15.43	B₂	0.9691
1431	6.986	25.93	B₂	0.9691
1419	7.047	143.1	B₂	0.9691
1417	7.059	4.537	A₁	0.9691
1405	7.115	0.7773	A₁	0.9691
1395	7.166	0.0104	A₁	0.9691
1388	7.206	1.161	B₂	0.9691
1372	7.287	4.091	B₂	0.9691
1363	7.337	3.829	A₁	0.9691
1361	7.346	1.658	B₂	0.9691
1357	7.367	0.1436	A₁	0.9691
1351	7.402	0.3911	B₂	0.9691
1348	7.418	0.9435	A₁	0.9691
1345	7.435	1.47	A₁	0.9691
1342	7.454	0.2247	B₂	0.9691
1334	7.494	0.2728	B₂	0.9691
1331	7.511	1.449	A₁	0.9691
1326	7.544	0.1953	B₂	0.9691
1323	7.557	0.0901	A₁	0.9691
1314	7.611	9.712	A₁	0.9691
1308	7.645	0.0088	B₂	0.9691
1302	7.679	0.0013	B₂	0.9691
1301	7.688	0.0204	A₁	0.9691
1287	7.771	14.65	A₁	0.9691
1277	7.834	2.183	B₂	0.9691
1271	7.866	12.31	A₁	0.9691
1267	7.892	0.1901	B₂	0.9691
1263	7.921	3.597	A₁	0.9691
1258	7.951	1.058	B₂	0.9691
1258	7.952	1.502	A₁	0.9691
1254	7.977	2.898	A₁	0.9691
1247	8.016	0.0656	A₁	0.9691
1243	8.043	5.202	B₂	0.9691
1234	8.104	0.9322	B₂	0.9691
1225	8.161	0.2008	A₁	0.9691
1222	8.181	0.8643	A₁	0.9691
1213	8.244	0.1524	B₂	0.9691
1204	8.308	0.0496	B₂	0.9691
1186	8.433	0.0209	A₁	0.9691
1173	8.525	5.513	B₂	0.9691
1170	8.549	0.0349	A₁	0.9691
1160	8.617	0.5112	B₂	0.9691
1158	8.637	0.0461	A₁	0.9691
1149	8.701	0.569	B₂	0.9691
1141	8.765	0.7737	A₁	0.9691
1127	8.87	0.0391	A₁	0.9691
1115	8.967	8.109	B₂	0.9691
1112	8.992	0.1755	B₂	0.9691
1108	9.022	2.103	A₁	0.9691
1092	9.155	3.062	B₂	0.9691
1080	9.26	0.0295	A₁	0.9794
1075	9.305	1.403	B₂	0.9794
1069	9.351	1.929	A₁	0.9794
1065	9.39	0.6426	A₁	0.9794
1064	9.398	7.203	B₂	0.9794
1037	9.639	0.035	B₂	0.9794
1037	9.647	0.194	A₁	0.9794
1006	9.944	0.5527	A₁	0.9794
1005	9.954	1.427	B₂	0.9794
989.9	10.1	3.697	B₂	0.9794
957.8	10.44	0	A₂	0.9794
957.7	10.44	0.0115	B₁	0.9794
941.6	10.62	0.4043	B₁	0.9794
940.6	10.63	0	A₂	0.9794
937.8	10.66	0.0346	A₁	0.9794
926.5	10.79	0	A₂	0.9794
921.5	10.85	0.4599	B₁	0.9794
916.9	10.91	0.0009	B₁	0.9794
912.4	10.96	0	A₂	0.9794
902	11.09	0.7925	B₂	0.9794
898.1	11.13	0.5085	B₁	0.9794
896	11.16	0	A₂	0.9794
894.9	11.17	0.3597	A₁	0.9794
881.1	11.35	0	A₂	0.9794
864.3	11.57	0.5406	B₁	0.9794
862.8	11.59	10.59	B₂	0.9794
861.2	11.61	0	A₂	0.9794
845.2	11.83	0.0689	B₁	0.9794
844.6	11.84	0	A₂	0.9794
830.4	12.04	0.7694	A₁	0.9794
821	12.18	4.701	B₂	0.9794
807.4	12.39	15.48	B₁	0.9794
804	12.44	0	A₂	0.9794
802.2	12.47	2.797	B₁	0.9794
798.8	12.52	0	A₂	0.9794
795.9	12.56	16.03	B₁	0.9794
793.2	12.61	0	A₂	0.9794
792.8	12.61	0.0288	A₁	0.9794
792.2	12.62	107.5	B₁	0.9794
773.2	12.93	2.686	B₂	0.9794
768.4	13.01	0.241	A₁	0.9794
758.9	13.18	0	A₂	0.9794
756.2	13.22	79.21	B₁	0.9794
748.2	13.37	0	A₂	0.9794
746.4	13.4	54.18	B₁	0.9794
742.5	13.47	0.0141	B₂	0.9794
739	13.53	0	A₂	0.9794
731.9	13.66	0.6578	B₁	0.9794
728.7	13.72	0	A₂	0.9794
724.5	13.8	1.939	B₁	0.9794
720.2	13.88	0	A₂	0.9794
714.9	13.99	0	A₂	0.9794
706.9	14.15	0.1612	B₁	0.9794
704.1	14.2	0.012	A₁	0.9794
695.9	14.37	0.3043	B₂	0.9794
678.1	14.75	4.148	B₂	0.9794
670.9	14.91	0.2878	A₁	0.9794
661	15.13	0.5036	A₁	0.9794
658.9	15.18	0.0274	B₁	0.9794
658.7	15.18	0	A₂	0.9794
649.9	15.39	1.013	B₂	0.9794
635.2	15.74	0.0851	B₁	0.9794
627.6	15.93	0.9438	B₂	0.9794
626.7	15.96	1.821	A₁	0.9794
622.5	16.06	0	A₂	0.9794
615.4	16.25	21.41	B₂	0.9794
613.5	16.3	0.0808	A₁	0.9794
613.3	16.31	0	A₂	0.9794
604.6	16.54	0.3906	B₁	0.9794
596.5	16.76	0.9232	B₂	0.9794
584.4	17.11	0	A₂	0.9794
574.2	17.42	0.3854	B₁	0.9794
559.5	17.87	0.6605	A₁	0.9794
559.4	17.88	0	A₂	0.9794
553.7	18.06	2.389	B₁	0.9794
547.8	18.25	0.7834	B₂	0.9794
535.8	18.66	0.209	B₁	0.9794
535.7	18.67	10.9	B₂	0.9794
515.7	19.39	0.2688	A₁	0.9794
513.8	19.46	0	A₂	0.9794
499.7	20.01	0.0151	A₁	0.9794
494	20.24	0	A₂	0.9794
482.6	20.72	0.1526	B₁	0.9794
477.8	20.93	2.857	B₂	0.9794
475	21.05	1.532	B₁	0.9794
465.5	21.48	0	A₂	0.9794
453.6	22.04	0.0851	A₁	0.9794
452.5	22.1	3.113	B₂	0.9794
445.9	22.43	0	A₂	0.9794
439	22.78	0.0021	A₁	0.9794
438.6	22.8	2.401	B₁	0.9794
417.6	23.95	0.0012	B₂	0.9794
416.3	24.02	0.2538	A₁	0.9794
394.3	25.36	0.0045	B₂	0.9794
378.4	26.43	0.04	A₁	0.9794
376.1	26.59	0	A₂	0.9794
348.5	28.7	0.1969	B₁	0.9794
344.2	29.05	0	A₂	0.9794
336.6	29.71	1.979	B₂	0.9794
324.5	30.81	0.0001	A₁	0.9794
320.4	31.21	0.2873	B₁	0.9794
307.8	32.48	0	A₂	0.9794
302.8	33.02	0.6948	B₂	0.9794
301.2	33.2	0.0092	B₁	0.9794
293.7	34.05	0	A₂	0.9794
293.1	34.12	0	B₂	0.9794
279.3	35.8	0.007	B₁	0.9794
260.4	38.4	0	A₂	0.9794
246.9	40.51	0.1785	A₁	0.9794
225.4	44.36	0.0469	B₁	0.9794
181.6	55.06	0	A₂	0.9794
171	58.47	0.001	B₂	0.9794
166.4	60.09	0.0019	A₁	0.9794
138.2	72.36	0.0913	B₁	0.9794
126	79.38	0	A₂	0.9794
124	80.65	3.19	B₁	0.9794
118.5	84.37	1.211	B₁	0.9794
113.2	88.35	0	A₂	0.9794
85.94	116.4	0.1761	A₁	0.9794
71.76	139.4	0	A₂	0.9794
70.46	141.9	0.0361	B₁	0.9794
45.11	221.7	0.0045	B₁	0.9794
41.38	241.7	0	A₂	0.9794
27.73	360.6	0	A₂	0.9794
20.26	493.7	0.0143	B₁	0.9794
12.97	770.7	0.0395	B₁	0.9794
9.121	1096	0	A₂	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