NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3122	3.203	31.54	A₁	0.9595
3121	3.204	99.98	A₁	0.9595
3120	3.205	109.2	B₂	0.9595
3117	3.208	15.91	A₁	0.9595
3115	3.211	10.3	B₂	0.9595
3111	3.215	11.45	B₂	0.9595
3111	3.215	1.123	A₁	0.9595
3107	3.218	18.47	A₁	0.9595
3100	3.226	13.46	B₂	0.9595
3098	3.228	1.23	B₂	0.9595
3097	3.229	0.1137	A₁	0.9595
3095	3.231	7.973	B₂	0.9595
3090	3.236	4.985	A₁	0.9595
3087	3.24	0.0571	B₂	0.9595
3086	3.24	3.529	A₁	0.9595
3084	3.243	1.477	B₂	0.9595
3074	3.253	21.58	A₁	0.9595
3074	3.253	79.54	B₂	0.9595
3066	3.262	44.72	A₁	0.9595
3064	3.264	10.87	B₂	0.9595
3059	3.269	3.358	A₁	0.9595
3059	3.269	0.8691	B₂	0.9595
1592	6.281	0.0012	B₂	0.9523
1591	6.286	0.0498	A₁	0.9523
1588	6.296	0.1268	B₂	0.9523
1585	6.308	4.196	A₁	0.9523
1582	6.322	0.1252	B₂	0.9523
1580	6.33	4.89	B₂	0.9523
1575	6.348	10.79	A₁	0.9523
1571	6.364	7.595	A₁	0.9523
1568	6.379	1.024	B₂	0.9523
1563	6.396	0.0105	A₁	0.9523
1562	6.402	1.502	B₂	0.9523
1551	6.448	0.0501	B₂	0.9523
1540	6.495	0.553	A₁	0.9523
1535	6.516	0.2118	A₁	0.9523
1534	6.517	0.0579	B₂	0.9523
1525	6.557	0.7559	A₁	0.9523
1520	6.579	0.2931	A₁	0.9523
1510	6.623	0.576	B₂	0.9523
1486	6.729	12.22	B₂	0.9523
1485	6.734	2.253	A₁	0.9523
1473	6.787	9.861	A₁	0.9523
1470	6.802	13.4	B₂	0.9523
1465	6.828	16.77	B₂	0.9523
1456	6.867	23.2	B₂	0.9523
1449	6.899	13.27	A₁	0.9523
1444	6.927	4.295	A₁	0.9523
1437	6.958	7.939	B₂	0.9523
1424	7.025	4.962	A₁	0.9523
1414	7.073	2.117	B₂	0.9523
1411	7.085	3.801	A₁	0.9523
1407	7.109	2.939	B₂	0.9523
1388	7.203	5.527	A₁	0.9523
1379	7.251	4.799	A₁	0.9523
1375	7.274	17.53	B₂	0.9523
1368	7.309	14.52	B₂	0.9523
1357	7.371	0.0575	A₁	0.9523
1351	7.4	2.514	B₂	0.9523
1350	7.408	0.0681	A₁	0.9523
1342	7.453	2.698	B₂	0.9523
1341	7.455	1.363	A₁	0.9523
1330	7.519	23.04	A₁	0.9523
1329	7.524	0.968	B₂	0.9523
1327	7.536	3.171	B₂	0.9523
1327	7.538	0.8539	A₁	0.9523
1322	7.564	0.0034	A₁	0.9523
1315	7.604	0.0293	B₂	0.9523
1314	7.61	0.6242	A₁	0.9523
1306	7.654	0.2544	B₂	0.9523
1296	7.717	0.2483	A₁	0.9523
1293	7.732	9.557	B₂	0.9523
1289	7.761	2.509	A₁	0.9523
1277	7.83	0.0121	A₁	0.9523
1271	7.865	16.58	A₁	0.9523
1265	7.908	1.596	B₂	0.9523
1257	7.958	0.5354	A₁	0.9523
1256	7.959	4.686	B₂	0.9523
1244	8.036	0.307	A₁	0.9523
1240	8.065	0.1926	B₂	0.9523
1236	8.088	0.6663	A₁	0.9523
1234	8.106	3.461	B₂	0.9523
1227	8.15	0.3051	B₂	0.9523
1222	8.187	0.2414	A₁	0.9523
1206	8.292	0.2185	A₁	0.9523
1202	8.321	0.087	B₂	0.9523
1191	8.394	0.211	A₁	0.9523
1183	8.452	2.326	B₂	0.9523
1180	8.473	1.307	A₁	0.9523
1174	8.521	0.8757	B₂	0.9523
1160	8.622	0.3733	B₂	0.9523
1157	8.646	0.2034	A₁	0.9523
1134	8.82	4.268	A₁	0.9523
1131	8.841	0.0114	A₁	0.9523
1126	8.882	3.466	B₂	0.9523
1101	9.085	0.1699	B₂	0.9523
1094	9.142	0.9056	B₂	0.9523
1092	9.16	3.166	A₁	0.9523
1079	9.266	1.571	B₂	0.9523
1077	9.286	0.4705	A₁	0.9523
1060	9.434	2.236	B₂	0.9523
1056	9.471	1.877	A₁	0.9563
1048	9.543	0.4289	A₁	0.9563
1039	9.628	5.012	B₂	0.9563
1009	9.914	0.1457	B₂	0.9563
998.7	10.01	0.0003	B₂	0.9563
994.2	10.06	1.108	A₁	0.9563
982.4	10.18	0.0013	B₁	0.9563
982.2	10.18	0	A₂	0.9563
971.9	10.29	0.4953	B₁	0.9563
965.8	10.35	0	A₂	0.9563
953.1	10.49	0.2368	B₁	0.9563
946.3	10.57	0	A₂	0.9563
944.3	10.59	0.3688	B₁	0.9563
940.8	10.63	0.0149	A₁	0.9563
938.5	10.66	0	A₂	0.9563
932.1	10.73	0.359	A₁	0.9563
930.2	10.75	0.9654	B₁	0.9563
925.7	10.8	0	A₂	0.9563
904.6	11.05	2.034	B₂	0.9563
888.9	11.25	0.0015	B₁	0.9563
877.8	11.39	0	A₂	0.9563
870.2	11.49	1.059	B₂	0.9563
856.8	11.67	0	A₂	0.9563
855.7	11.69	0	B₁	0.9563
841.2	11.89	0.0002	A₁	0.9563
839	11.92	3.748	B₂	0.9563
836.2	11.96	2.272	A₁	0.9563
829.4	12.06	0	A₂	0.9563
818.7	12.21	0.3973	B₁	0.9563
816.8	12.24	0	A₂	0.9563
810.8	12.33	0	A₂	0.9563
810.1	12.34	44.59	B₁	0.9563
808.1	12.38	0.0127	B₂	0.9563
792.3	12.62	68.79	B₁	0.9563
789.9	12.66	0	A₂	0.9563
775.6	12.89	0.7137	B₂	0.9563
769.4	13	19.82	B₁	0.9563
766.6	13.04	0.9111	A₁	0.9563
766.4	13.05	0	A₂	0.9563
759.4	13.17	169.6	B₁	0.9563
757.7	13.2	0	A₂	0.9563
749.1	13.35	0.3296	A₁	0.9563
740.9	13.5	0	A₂	0.9563
738.9	13.53	0.4994	B₁	0.9563
734.8	13.61	0	A₂	0.9563
732.5	13.65	0.1069	B₁	0.9563
726.7	13.76	21.99	B₁	0.9563
721.5	13.86	8.033	B₂	0.9563
713.8	14.01	0	A₂	0.9563
701.4	14.26	0.6716	A₁	0.9563
684.7	14.6	0.1191	B₁	0.9563
680.4	14.7	1.134	B₂	0.9563
671.3	14.9	3.035	A₁	0.9563
667.5	14.98	0	A₂	0.9563
658.8	15.18	0	A₂	0.9563
657.3	15.21	3.067	B₂	0.9563
642.9	15.55	0	A₁	0.9563
629.3	15.89	1.433	B₂	0.9563
622.9	16.05	0.0357	B₁	0.9563
620.3	16.12	0	A₂	0.9563
619.8	16.14	3.54	A₁	0.9563
618.5	16.17	0.0358	B₂	0.9563
613.6	16.3	15.43	B₂	0.9563
607.9	16.45	0	A₂	0.9563
607.9	16.45	0.0195	B₁	0.9563
575.3	17.38	0	A₂	0.9563
572.3	17.47	0.2238	B₁	0.9563
571.8	17.49	1.214	B₂	0.9563
570.8	17.52	0.2658	A₁	0.9563
549.2	18.21	0.0754	A₁	0.9563
549	18.21	0	B₂	0.9563
545.3	18.34	0	A₂	0.9563
541.2	18.48	0.6993	B₁	0.9563
536.8	18.63	0.8563	B₂	0.9563
535.1	18.69	0.0048	B₁	0.9563
515	19.42	0.9447	A₁	0.9563
498.3	20.07	0	A₂	0.9563
494.2	20.24	0.0028	B₁	0.9563
493.9	20.25	2.001	A₁	0.9563
473.4	21.12	0.0005	B₁	0.9563
466.7	21.43	0	A₂	0.9563
465.5	21.48	0.1589	B₂	0.9563
465.2	21.5	0	A₂	0.9563
454.8	21.99	0.5685	A₁	0.9563
445.2	22.46	7.047	B₁	0.9563
436.8	22.89	1.956	B₂	0.9563
402.4	24.85	0.9829	B₂	0.9563
388.7	25.73	0.2849	B₂	0.9563
386.4	25.88	0	A₂	0.9563
384.2	26.03	0.0014	B₁	0.9563
379.9	26.32	0.0853	A₁	0.9563
360.3	27.75	0	A₂	0.9563
346.9	28.82	0.0476	A₁	0.9563
338.1	29.58	0	A₂	0.9563
320.9	31.17	0.5915	B₁	0.9563
313.8	31.87	0.0536	A₁	0.9563
298.8	33.47	0	A₂	0.9563
297	33.67	0.002	B₁	0.9563
295.9	33.8	0.1145	B₂	0.9563
281.6	35.51	0.0002	A₁	0.9563
275.8	36.25	0.4265	B₁	0.9563
265.7	37.63	0	A₂	0.9563
262.3	38.12	1.834	B₁	0.9563
230.9	43.3	0.0021	B₂	0.9563
229	43.66	0.023	A₁	0.9563
202.6	49.37	0	A₂	0.9563
192.9	51.85	0.2313	B₂	0.9563
169.7	58.93	0.5819	B₁	0.9563
138.8	72.04	0.3481	A₁	0.9563
134.6	74.29	0	A₂	0.9563
134.3	74.48	0.7541	B₁	0.9563
117.1	85.37	0	A₂	0.9563
110.5	90.5	0.0379	B₁	0.9563
78.31	127.7	0	A₂	0.9563
77.77	128.6	1.813	B₁	0.9563
75.63	132.2	0.0897	B₁	0.9563
39.25	254.8	0	A₂	0.9563
29.95	333.9	0	A₂	0.9563
28.35	352.7	0.1298	B₁	0.9563
16.52	605.3	0.0226	B₁	0.9563
8.389	1192	0	A₂	0.9563

Vibrations

Note(s):

# b3lyp/4-31G freq guess=check geom=check int=grid=ultrafine
# pop=re gfprint

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