NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3138	3.186	0.0704	A₁	0.9595
3138	3.187	0.971	B₁	0.9595
3136	3.189	67.1	B₂	0.9595
3136	3.189	0	A₂	0.9595
3112	3.214	0.765	A₁	0.9595
3112	3.214	110	B₁	0.9595
3103	3.223	0.0619	A₁	0.9595
3103	3.223	3.74	B₂	0.9595
3099	3.227	0	A₂	0.9595
3098	3.228	62.2	B₁	0.9595
3096	3.229	69	B₂	0.9595
3095	3.231	0.384	A₁	0.9595
3094	3.232	0	A₂	0.9595
3093	3.233	6.73	B₁	0.9595
3091	3.236	7.98	B₂	0.9595
3090	3.236	0	A₂	0.9595
3075	3.252	0.392	A₁	0.9595
3075	3.252	76	B₁	0.9595
3073	3.254	75.7	B₂	0.9595
3073	3.254	0	A₂	0.9595
3063	3.264	0.348	A₁	0.9595
3063	3.264	28.1	B₂	0.9595
3059	3.269	0.0756	A₁	0.9595
3059	3.269	2.31	B₁	0.9595
3058	3.27	0	A₂	0.9595
3058	3.27	1.21	B₂	0.9595
1594	6.272	0.0005	B₂	0.9523
1593	6.279	0	A₂	0.9523
1585	6.307	1.33	B₂	0.9523
1585	6.308	0.0107	A₁	0.9523
1585	6.308	0.208	B₁	0.9523
1582	6.321	0	A₂	0.9523
1577	6.343	0.238	A₁	0.9523
1572	6.359	13.6	B₂	0.9523
1564	6.393	0	A₂	0.9523
1556	6.426	0.344	B₂	0.9523
1555	6.429	0	A₂	0.9523
1554	6.434	18.1	B₁	0.9523
1548	6.461	0.0003	A₁	0.9523
1547	6.465	5.73	B₁	0.9523
1521	6.574	0.0806	A₁	0.9523
1508	6.633	32.3	B₁	0.9523
1492	6.7	0.522	A₁	0.9523
1486	6.728	41.4	B₂	0.9523
1485	6.735	0	A₂	0.9523
1483	6.744	0	A₂	0.9523
1473	6.788	19.1	B₁	0.9523
1452	6.885	9.5	B₂	0.9523
1447	6.911	11.6	B₁	0.9523
1446	6.915	0	A₂	0.9523
1441	6.938	0.0028	A₁	0.9523
1433	6.978	0.379	A₁	0.9523
1432	6.984	9.12	B₂	0.9523
1431	6.989	47.9	B₁	0.9523
1426	7.011	141	B₁	0.9523
1391	7.19	0.0115	A₁	0.9523
1389	7.201	0	A₂	0.9523
1362	7.341	23.1	B₂	0.9523
1332	7.508	0	A₂	0.9523
1330	7.521	2.07	B₁	0.9523
1326	7.54	1.51	B₂	0.9523
1326	7.543	0	A₁	0.9523
1315	7.606	0.0114	A₁	0.9523
1314	7.609	0.249	B₁	0.9523
1313	7.619	0	A₂	0.9523
1312	7.623	0.0044	A₁	0.9523
1309	7.641	0.0113	B₂	0.9523
1307	7.651	0.981	B₁	0.9523
1302	7.678	0	A₂	0.9523
1294	7.726	0.107	B₂	0.9523
1293	7.732	0	A₂	0.9523
1293	7.734	15.4	B₁	0.9523
1283	7.793	0.198	A₁	0.9523
1272	7.862	0	A₂	0.9523
1258	7.951	0.0573	A₁	0.9523
1254	7.975	6.76	B₁	0.9523
1245	8.033	2.09	B₂	0.9523
1240	8.066	0.0366	A₁	0.9523
1239	8.074	0.535	B₁	0.9523
1226	8.159	0.0007	A₁	0.9523
1225	8.165	3.89	B₁	0.9523
1206	8.289	0	A₂	0.9523
1205	8.299	7.22	B₂	0.9523
1197	8.355	1.87	B₁	0.9523
1196	8.363	0	A₂	0.9523
1187	8.428	0.0032	A₁	0.9523
1185	8.436	7.04	B₁	0.9523
1179	8.485	0.573	B₂	0.9523
1178	8.489	0	A₂	0.9523
1131	8.843	0.898	B₂	0.9523
1129	8.854	0	A₂	0.9523
1115	8.967	4.59	B₂	0.9523
1102	9.072	0.0044	A₁	0.9523
1102	9.077	0.0027	B₁	0.9523
1101	9.082	0.0724	A₁	0.9523
1095	9.129	1.16	B₁	0.9523
1089	9.187	0	A₂	0.9523
1064	9.401	0	A₁	0.9523
1062	9.42	5.78	B₁	0.9563
1058	9.45	0.0503	A₁	0.9563
1053	9.498	6.91	B₂	0.9563
1051	9.515	0	A₂	0.9563
1029	9.719	3.02	B₁	0.9563
1011	9.888	0.0106	B₂	0.9563
1002	9.981	0.0005	A₁	0.9563
1002	9.983	0	A₂	0.9563
998.2	10.02	0.624	B₂	0.9563
994.8	10.05	4.86	B₂	0.9563
983	10.17	0.0001	A₁	0.9563
983	10.17	0	B₁	0.9563
979	10.21	0.0056	B₂	0.9563
979	10.21	0	A₂	0.9563
968.2	10.33	0.0569	B₂	0.9563
966.2	10.35	1.09	A₁	0.9563
939.8	10.64	0.065	B₁	0.9563
939.8	10.64	3.91	A₁	0.9563
930.9	10.74	0	A₂	0.9563
930.8	10.74	0.002	B₂	0.9563
925.3	10.81	0	A₂	0.9563
889.4	11.24	0	A₂	0.9563
888.5	11.25	0.379	B₁	0.9563
871.7	11.47	0.615	B₂	0.9563
866.5	11.54	0	A₂	0.9563
860.6	11.62	0.04	B₂	0.9563
859.9	11.63	23.9	A₁	0.9563
859.3	11.64	0	A₂	0.9563
858.6	11.65	0.231	B₁	0.9563
848.4	11.79	20.5	A₁	0.9563
848.1	11.79	0.0053	B₁	0.9563
843.2	11.86	0.0695	B₂	0.9563
830.9	12.04	4.95	B₁	0.9563
821.4	12.17	0.0056	B₂	0.9563
796.6	12.55	6.02	A₁	0.9563
790.7	12.65	54.5	A₁	0.9563
773.3	12.93	0.137	B₁	0.9563
770.1	12.98	0	A₂	0.9563
769	13	0.0003	A₁	0.9563
768.6	13.01	0.181	B₂	0.9563
763.3	13.1	0.0666	B₂	0.9563
760.4	13.15	0	A₂	0.9563
755.3	13.24	1.81	B₁	0.9563
755.3	13.24	209	A₁	0.9563
747.9	13.37	0.99	B₂	0.9563
722.5	13.84	0	A₂	0.9563
720	13.89	0	A₂	0.9563
716.4	13.96	30.4	A₁	0.9563
716.4	13.96	0.367	B₁	0.9563
713.8	14.01	0.303	A₁	0.9563
708.3	14.12	4.04	B₁	0.9563
700	14.29	22.6	A₁	0.9563
697.7	14.33	0.395	B₂	0.9563
679.8	14.71	0	A₂	0.9563
679.4	14.72	0.347	B₂	0.9563
670.4	14.92	0	A₂	0.9563
659.2	15.17	0.029	A₁	0.9563
654.8	15.27	0.0063	B₂	0.9563
638.5	15.66	2.12	B₂	0.9563
637.4	15.69	0.0105	B₁	0.9563
629.6	15.88	0	A₂	0.9563
624.9	16	4.43	B₂	0.9563
622.1	16.07	0	A₂	0.9563
613.6	16.3	0.0023	B₂	0.9563
610.8	16.37	0.0714	B₁	0.9563
559.2	17.88	0	A₂	0.9563
555.9	17.99	0.0005	B₂	0.9563
554.2	18.04	0	A₂	0.9563
550.1	18.18	0.0748	B₂	0.9563
545.9	18.32	3.88	A₁	0.9563
536.4	18.64	3.79	B₁	0.9563
534	18.73	41.2	B₁	0.9563
530	18.87	0	A₂	0.9563
518.5	19.29	0.108	A₁	0.9563
502.1	19.92	0.0004	A₁	0.9563
494	20.24	0.283	B₂	0.9563
454.6	22	0.0166	B₂	0.9563
445.1	22.46	0	A₂	0.9563
440.9	22.68	0	A₂	0.9563
431.2	23.19	0.359	B₂	0.9563
429.2	23.3	4.85	A₁	0.9563
427.8	23.38	0.371	B₁	0.9563
425.2	23.52	0	A₂	0.9563
416.4	24.02	0.143	A₁	0.9563
409.2	24.44	0	B₁	0.9563
404.5	24.72	1.58	B₁	0.9563
404.5	24.72	0.0349	A₁	0.9563
403.6	24.77	0.322	B₁	0.9563
398	25.13	0.108	A₁	0.9563
382.8	26.12	1.82	A₁	0.9563
350.4	28.54	0.274	B₁	0.9563
334	29.94	0.0025	B₂	0.9563
298.1	33.55	0.999	B₁	0.9563
275.5	36.3	0.004	A₁	0.9563
275.5	36.3	0	A₂	0.9563
270.5	36.97	0.0038	B₂	0.9563
250.8	39.88	0	A₂	0.9563
229.1	43.66	2.8	A₁	0.9563
227.4	43.97	0.0389	B₁	0.9563
208.6	47.93	0.0011	B₂	0.9563
199.4	50.16	0.0194	B₁	0.9563
186.4	53.65	0	A₂	0.9563
147.7	67.71	0.0821	B₂	0.9563
140.3	71.25	0.0163	A₁	0.9563
130.5	76.62	0.085	A₁	0.9563
124.5	80.32	0	A₂	0.9563
123.6	80.89	0.0091	B₁	0.9563
103.8	96.38	0	A₂	0.9563
75.55	132.4	0.0101	B₂	0.9563
72.07	138.8	2.14	A₁	0.9563
70.58	141.7	0	A₂	0.9563
65.78	152	0.0277	B₁	0.9563
55.45	180.3	0.0432	B₂	0.9563
42.81	233.6	0.0237	A₁	0.9563
34.21	292.3	0.0007	B₁	0.9563
16.41	609.4	0.0001	B₂	0.9563
8.847	1130	0	A₂	0.9563
7.686	1301	0.007	A₁	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