NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3142	3.182	10.89	A	0.9597
3134	3.191	1.804	A	0.9597
3132	3.193	23.26	A	0.9597
3113	3.212	43.46	A	0.9597
3112	3.214	33.04	A	0.9597
3110	3.216	31.6	A	0.9597
3110	3.216	25.21	A	0.9597
3109	3.217	39.28	A	0.9597
3099	3.226	2.697	A	0.9597
3098	3.228	9.496	A	0.9597
3097	3.229	24.08	A	0.9597
3094	3.232	4.635	A	0.9597
3094	3.232	19.25	A	0.9597
3092	3.234	5.118	A	0.9597
3092	3.235	2.375	A	0.9597
3090	3.236	0.0394	A	0.9597
3089	3.237	1.39	A	0.9597
3088	3.238	3.458	A	0.9597
3083	3.243	8.543	A	0.9597
3073	3.254	34.6	A	0.9597
3073	3.254	49.81	A	0.9597
3064	3.264	37.78	A	0.9597
3063	3.264	5.207	A	0.9597
3063	3.265	40.05	A	0.9597
3063	3.265	1.835	A	0.9597
3063	3.265	7.154	A	0.9597
3059	3.269	0.6079	A	0.9597
3059	3.27	0.5789	A	0.9597
1616	6.189	0.6935	A	0.9691
1615	6.192	0.9586	A	0.9691
1612	6.204	2.056	A	0.9691
1604	6.234	0.7167	A	0.9691
1603	6.237	5.952	A	0.9691
1603	6.24	6.225	A	0.9691
1601	6.246	9.577	A	0.9691
1598	6.256	3.738	A	0.9691
1598	6.258	28.36	A	0.9691
1597	6.262	7.591	A	0.9691
1591	6.284	2.558	A	0.9691
1590	6.289	1.145	A	0.9691
1586	6.306	0.8109	A	0.9691
1585	6.309	13.45	A	0.9691
1581	6.327	0.3355	A	0.9691
1575	6.348	0.5201	A	0.9691
1560	6.412	15.5	A	0.9691
1542	6.486	2.39	A	0.9691
1537	6.505	13.45	A	0.9691
1518	6.59	0.6203	A	0.9691
1501	6.661	2.371	A	0.9691
1497	6.682	7.438	A	0.9691
1495	6.691	0.0193	A	0.9691
1491	6.706	2.3	A	0.9691
1488	6.722	11.69	A	0.9691
1480	6.759	11.02	A	0.9691
1477	6.771	5.782	A	0.9691
1472	6.792	0.4112	A	0.9691
1466	6.82	5.494	A	0.9691
1450	6.895	18.08	A	0.9691
1447	6.91	5.382	A	0.9691
1439	6.948	100.2	A	0.9691
1432	6.985	4.676	A	0.9691
1418	7.05	21.2	A	0.9691
1411	7.086	0.1683	A	0.9691
1402	7.131	11.01	A	0.9691
1398	7.155	58.98	A	0.9691
1387	7.211	19.72	A	0.9691
1376	7.27	5.869	A	0.9691
1366	7.318	2.351	A	0.9691
1357	7.371	0.523	A	0.9691
1351	7.401	4.067	A	0.9691
1347	7.426	8.319	A	0.9691
1344	7.438	0.9392	A	0.9691
1340	7.464	0.6526	A	0.9691
1338	7.473	5.991	A	0.9691
1335	7.49	2.894	A	0.9691
1334	7.499	0.3352	A	0.9691
1327	7.536	0.423	A	0.9691
1326	7.541	1.885	A	0.9691
1316	7.599	1.127	A	0.9691
1314	7.609	7.3	A	0.9691
1314	7.611	0.0282	A	0.9691
1308	7.648	0.2719	A	0.9691
1301	7.689	0.044	A	0.9691
1295	7.722	0.937	A	0.9691
1283	7.795	2.936	A	0.9691
1282	7.8	2.059	A	0.9691
1275	7.844	3.659	A	0.9691
1270	7.877	0.4358	A	0.9691
1268	7.884	0.1349	A	0.9691
1263	7.921	1.106	A	0.9691
1257	7.957	6.061	A	0.9691
1251	7.996	3.238	A	0.9691
1249	8.004	3.246	A	0.9691
1241	8.06	1.73	A	0.9691
1233	8.107	8.063	A	0.9691
1229	8.138	1.801	A	0.9691
1221	8.187	2.303	A	0.9691
1210	8.265	0.0369	A	0.9691
1196	8.362	0.2512	A	0.9691
1195	8.366	0.0662	A	0.9691
1190	8.401	1.153	A	0.9691
1179	8.48	1.75	A	0.9691
1173	8.527	1.689	A	0.9691
1170	8.547	6.084	A	0.9691
1165	8.586	0.4673	A	0.9691
1146	8.726	2.214	A	0.9691
1143	8.747	0.5289	A	0.9691
1125	8.889	0.3129	A	0.9691
1121	8.924	4.209	A	0.9691
1117	8.952	7.088	A	0.9691
1111	9.001	0.9861	A	0.9691
1107	9.034	0.2168	A	0.9691
1106	9.04	2.261	A	0.9691
1097	9.117	0.4288	A	0.9691
1088	9.194	0.579	A	0.9691
1088	9.195	1.361	A	0.9794
1083	9.236	1.168	A	0.9691
1075	9.305	0.4251	A	0.9794
1070	9.348	3.596	A	0.9794
1067	9.37	6.532	A	0.9794
1044	9.576	0.0472	A	0.9794
1031	9.699	0.0391	A	0.9794
1008	9.922	1.139	A	0.9794
1007	9.933	2.036	A	0.9794
997.8	10.02	0.6353	A	0.9794
991.8	10.08	0.176	A	0.9794
958.7	10.43	0.005	A	0.9794
956.5	10.45	0.0066	A	0.9794
948.1	10.55	0.0964	A	0.9794
944.3	10.59	0.3245	A	0.9794
941.7	10.62	0.9338	A	0.9794
940.7	10.63	0.1675	A	0.9794
939.6	10.64	0.0694	A	0.9794
935.3	10.69	0.0393	A	0.9794
915.9	10.92	0.1575	A	0.9794
913.6	10.95	0.5607	A	0.9794
909.2	11	0.4763	A	0.9794
891.9	11.21	4.307	A	0.9794
878.5	11.38	0.2802	A	0.9794
874.8	11.43	0.3929	A	0.9794
872.5	11.46	0.6175	A	0.9794
871.7	11.47	0.8104	A	0.9794
869.5	11.5	0.4493	A	0.9794
860.9	11.62	1.446	A	0.9794
857	11.67	0.7252	A	0.9794
853.3	11.72	0.9994	A	0.9794
847	11.81	0.6806	A	0.9794
845.5	11.83	1.538	A	0.9794
844.5	11.84	1.523	A	0.9794
837.3	11.94	22.94	A	0.9794
819.6	12.2	3.077	A	0.9794
818.3	12.22	1.895	A	0.9794
811	12.33	3.009	A	0.9794
803.5	12.45	1.682	A	0.9794
799.7	12.51	13.69	A	0.9794
799	12.52	8.587	A	0.9794
796.2	12.56	9.685	A	0.9794
790.3	12.65	26.55	A	0.9794
789.5	12.67	0.1613	A	0.9794
783.7	12.76	71.21	A	0.9794
776	12.89	0.1301	A	0.9794
756.2	13.22	1.742	A	0.9794
755.9	13.23	1.171	A	0.9794
754	13.26	40.75	A	0.9794
753.3	13.27	81.41	A	0.9794
750.9	13.32	1.985	A	0.9794
743.7	13.45	2.774	A	0.9794
743.1	13.46	18.19	A	0.9794
733.1	13.64	1.688	A	0.9794
731	13.68	1.675	A	0.9794
728.9	13.72	1.029	A	0.9794
722.9	13.83	1.076	A	0.9794
719.2	13.9	1.596	A	0.9794
716.7	13.95	1.877	A	0.9794
703.7	14.21	0.5122	A	0.9794
702	14.24	6.859	A	0.9794
696.9	14.35	3.11	A	0.9794
689.2	14.51	2.012	A	0.9794
678	14.75	0.5427	A	0.9794
675.2	14.81	0.1287	A	0.9794
663.2	15.08	0.0505	A	0.9794
660.1	15.15	0.1526	A	0.9794
647.8	15.44	0.1259	A	0.9794
642.1	15.58	3.361	A	0.9794
629.5	15.89	13.04	A	0.9794
628.4	15.91	1.296	A	0.9794
621.1	16.1	0.654	A	0.9794
620.8	16.11	3.539	A	0.9794
617.2	16.2	3.955	A	0.9794
608.9	16.42	0.6176	A	0.9794
607.3	16.47	2.431	A	0.9794
603.7	16.56	0.788	A	0.9794
595.5	16.79	0.3562	A	0.9794
589.8	16.96	0.1646	A	0.9794
584.8	17.1	0.1942	A	0.9794
560.9	17.83	14.15	A	0.9794
551.2	18.14	3.057	A	0.9794
550	18.18	1.319	A	0.9794
546.9	18.29	16.91	A	0.9794
544.2	18.37	0.6687	A	0.9794
542.4	18.44	0.5583	A	0.9794
535.3	18.68	0.3373	A	0.9794
530.2	18.86	3.686	A	0.9794
514.6	19.43	0.5922	A	0.9794
508.8	19.65	0.317	A	0.9794
499.1	20.04	6.304	A	0.9794
494.4	20.23	0.0363	A	0.9794
487.9	20.5	0.0699	A	0.9794
479.2	20.87	1.149	A	0.9794
476.1	21.01	4.841	A	0.9794
460.7	21.71	0.2506	A	0.9794
456.4	21.91	0.1599	A	0.9794
452.3	22.11	0.3781	A	0.9794
438.5	22.8	0.8661	A	0.9794
432.7	23.11	0.6536	A	0.9794
430.2	23.24	1.105	A	0.9794
419.5	23.84	0.797	A	0.9794
416.9	23.99	0.0528	A	0.9794
403.7	24.77	0.0572	A	0.9794
401.4	24.91	0.4515	A	0.9794
389.7	25.66	0.1437	A	0.9794
369.5	27.07	0.4501	A	0.9794
350.4	28.54	0.1271	A	0.9794
347.8	28.75	0.0209	A	0.9794
344	29.07	0.0978	A	0.9794
335.4	29.82	0.1969	A	0.9794
328	30.49	0.0396	A	0.9794
319.2	31.32	0.5009	A	0.9794
308.8	32.38	0.5447	A	0.9794
301.2	33.2	0.8987	A	0.9794
289.6	34.54	0.0781	A	0.9794
281.8	35.49	0.0362	A	0.9794
270.6	36.95	0.1903	A	0.9794
269	37.17	0.2248	A	0.9794
259.8	38.5	0.3623	A	0.9794
232.4	43.03	0.568	A	0.9794
207.3	48.23	0.1794	A	0.9794
201.6	49.59	0.2947	A	0.9794
183.7	54.44	0.0492	A	0.9794
173.5	57.62	0.1416	A	0.9794
149.2	67.01	0.4537	A	0.9794
139.5	71.67	0.0237	A	0.9794
135	74.06	0.3204	A	0.9794
123.5	80.99	0.0459	A	0.9794
121.5	82.3	0.0068	A	0.9794
116.1	86.15	0.054	A	0.9794
111.8	89.42	0.1869	A	0.9794
111.4	89.75	1.382	A	0.9794
78.2	127.9	1.073	A	0.9794
71.56	139.7	0.0091	A	0.9794
68.39	146.2	0.0827	A	0.9794
55.42	180.4	0.1593	A	0.9794
48.9	204.5	0.0433	A	0.9794
29.61	337.8	0.0267	A	0.9794
17.77	562.7	0.0006	A	0.9794
12.77	783.3	0.0056	A	0.9794
8.914	1122	0.0006	A	0.9794
7.524	1329	0.009	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