NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3122	3.203	31.5	A₁	0.9595
3121	3.204	100	A₁	0.9595
3120	3.205	109	B₂	0.9595
3117	3.208	15.9	A₁	0.9595
3115	3.211	10.3	B₂	0.9595
3111	3.215	11.5	B₂	0.9595
3111	3.215	1.12	A₁	0.9595
3107	3.218	18.5	A₁	0.9595
3100	3.226	13.5	B₂	0.9595
3098	3.228	1.23	B₂	0.9595
3097	3.229	0.114	A₁	0.9595
3095	3.231	7.97	B₂	0.9595
3090	3.236	4.99	A₁	0.9595
3087	3.24	0.0571	B₂	0.9595
3086	3.24	3.53	A₁	0.9595
3084	3.243	1.48	B₂	0.9595
3074	3.253	21.6	A₁	0.9595
3074	3.253	79.5	B₂	0.9595
3066	3.262	44.7	A₁	0.9595
3064	3.264	10.9	B₂	0.9595
3059	3.269	3.36	A₁	0.9595
3059	3.269	0.869	B₂	0.9595
1592	6.281	0.0012	B₂	0.9523
1591	6.286	0.0498	A₁	0.9523
1588	6.296	0.127	B₂	0.9523
1585	6.308	4.2	A₁	0.9523
1582	6.322	0.125	B₂	0.9523
1580	6.33	4.89	B₂	0.9523
1575	6.348	10.8	A₁	0.9523
1571	6.364	7.59	A₁	0.9523
1568	6.379	1.02	B₂	0.9523
1563	6.396	0.0105	A₁	0.9523
1562	6.402	1.5	B₂	0.9523
1551	6.448	0.0501	B₂	0.9523
1540	6.495	0.553	A₁	0.9523
1535	6.516	0.212	A₁	0.9523
1534	6.517	0.0579	B₂	0.9523
1525	6.557	0.756	A₁	0.9523
1520	6.579	0.293	A₁	0.9523
1510	6.623	0.576	B₂	0.9523
1486	6.729	12.2	B₂	0.9523
1485	6.734	2.25	A₁	0.9523
1473	6.787	9.86	A₁	0.9523
1470	6.802	13.4	B₂	0.9523
1465	6.828	16.8	B₂	0.9523
1456	6.867	23.2	B₂	0.9523
1449	6.899	13.3	A₁	0.9523
1444	6.927	4.3	A₁	0.9523
1437	6.958	7.94	B₂	0.9523
1424	7.025	4.96	A₁	0.9523
1414	7.073	2.12	B₂	0.9523
1411	7.085	3.8	A₁	0.9523
1407	7.109	2.94	B₂	0.9523
1388	7.203	5.53	A₁	0.9523
1379	7.251	4.8	A₁	0.9523
1375	7.274	17.5	B₂	0.9523
1368	7.309	14.5	B₂	0.9523
1357	7.371	0.0575	A₁	0.9523
1351	7.4	2.51	B₂	0.9523
1350	7.408	0.0681	A₁	0.9523
1342	7.453	2.7	B₂	0.9523
1341	7.455	1.36	A₁	0.9523
1330	7.519	23	A₁	0.9523
1329	7.524	0.968	B₂	0.9523
1327	7.536	3.17	B₂	0.9523
1327	7.538	0.854	A₁	0.9523
1322	7.564	0.0034	A₁	0.9523
1315	7.604	0.0293	B₂	0.9523
1314	7.61	0.624	A₁	0.9523
1306	7.654	0.254	B₂	0.9523
1296	7.717	0.248	A₁	0.9523
1293	7.732	9.56	B₂	0.9523
1289	7.761	2.51	A₁	0.9523
1277	7.83	0.0121	A₁	0.9523
1271	7.865	16.6	A₁	0.9523
1265	7.908	1.6	B₂	0.9523
1257	7.958	0.535	A₁	0.9523
1256	7.959	4.69	B₂	0.9523
1244	8.036	0.307	A₁	0.9523
1240	8.065	0.193	B₂	0.9523
1236	8.088	0.666	A₁	0.9523
1234	8.106	3.46	B₂	0.9523
1227	8.15	0.305	B₂	0.9523
1222	8.187	0.241	A₁	0.9523
1206	8.292	0.218	A₁	0.9523
1202	8.321	0.087	B₂	0.9523
1191	8.394	0.211	A₁	0.9523
1183	8.452	2.33	B₂	0.9523
1180	8.473	1.31	A₁	0.9523
1174	8.521	0.876	B₂	0.9523
1160	8.622	0.373	B₂	0.9523
1157	8.646	0.203	A₁	0.9523
1134	8.82	4.27	A₁	0.9523
1131	8.841	0.0114	A₁	0.9523
1126	8.882	3.47	B₂	0.9523
1101	9.085	0.17	B₂	0.9523
1094	9.142	0.906	B₂	0.9523
1092	9.16	3.17	A₁	0.9523
1079	9.266	1.57	B₂	0.9523
1077	9.286	0.47	A₁	0.9523
1060	9.434	2.24	B₂	0.9523
1056	9.471	1.88	A₁	0.9563
1048	9.543	0.429	A₁	0.9563
1039	9.628	5.01	B₂	0.9563
1009	9.914	0.146	B₂	0.9563
998.7	10.01	0.0003	B₂	0.9563
994.2	10.06	1.11	A₁	0.9563
982.4	10.18	0.0013	B₁	0.9563
982.2	10.18	0	A₂	0.9563
971.9	10.29	0.495	B₁	0.9563
965.8	10.35	0	A₂	0.9563
953.1	10.49	0.237	B₁	0.9563
946.3	10.57	0	A₂	0.9563
944.3	10.59	0.369	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	0.965	B₁	0.9563
925.7	10.8	0	A₂	0.9563
904.6	11.05	2.03	B₂	0.9563
888.9	11.25	0.0015	B₁	0.9563
877.8	11.39	0	A₂	0.9563
870.2	11.49	1.06	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	3.75	B₂	0.9563
836.2	11.96	2.27	A₁	0.9563
829.4	12.06	0	A₂	0.9563
818.7	12.21	0.397	B₁	0.9563
816.8	12.24	0	A₂	0.9563
810.8	12.33	0	A₂	0.9563
810.1	12.34	44.6	B₁	0.9563
808.1	12.38	0.0127	B₂	0.9563
792.3	12.62	68.8	B₁	0.9563
789.9	12.66	0	A₂	0.9563
775.6	12.89	0.714	B₂	0.9563
769.4	13	19.8	B₁	0.9563
766.6	13.04	0.911	A₁	0.9563
766.4	13.05	0	A₂	0.9563
759.4	13.17	170	B₁	0.9563
757.7	13.2	0	A₂	0.9563
749.1	13.35	0.33	A₁	0.9563
740.9	13.5	0	A₂	0.9563
738.9	13.53	0.499	B₁	0.9563
734.8	13.61	0	A₂	0.9563
732.5	13.65	0.107	B₁	0.9563
726.7	13.76	22	B₁	0.9563
721.5	13.86	8.03	B₂	0.9563
713.8	14.01	0	A₂	0.9563
701.4	14.26	0.672	A₁	0.9563
684.7	14.6	0.119	B₁	0.9563
680.4	14.7	1.13	B₂	0.9563
671.3	14.9	3.04	A₁	0.9563
667.5	14.98	0	A₂	0.9563
658.8	15.18	0	A₂	0.9563
657.3	15.21	3.07	B₂	0.9563
642.9	15.55	0	A₁	0.9563
629.3	15.89	1.43	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	15.4	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	0.224	B₁	0.9563
571.8	17.49	1.21	B₂	0.9563
570.8	17.52	0.266	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	0.699	B₁	0.9563
536.8	18.63	0.856	B₂	0.9563
535.1	18.69	0.0048	B₁	0.9563
515	19.42	0.945	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	A₁	0.9563
473.4	21.12	0.0005	B₁	0.9563
466.7	21.43	0	A₂	0.9563
465.5	21.48	0.159	B₂	0.9563
465.2	21.5	0	A₂	0.9563
454.8	21.99	0.569	A₁	0.9563
445.2	22.46	7.05	B₁	0.9563
436.8	22.89	1.96	B₂	0.9563
402.4	24.85	0.983	B₂	0.9563
388.7	25.73	0.285	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	0.592	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	0.115	B₂	0.9563
281.6	35.51	0.0002	A₁	0.9563
275.8	36.25	0.426	B₁	0.9563
265.7	37.63	0	A₂	0.9563
262.3	38.12	1.83	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	0.231	B₂	0.9563
169.7	58.93	0.582	B₁	0.9563
138.8	72.04	0.348	A₁	0.9563
134.6	74.29	0	A₂	0.9563
134.3	74.48	0.754	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	1.81	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	0.13	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:

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, 282, 7, 2025 10.3847/1538-4365/ae1c38 — 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
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