NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3138	3.186	0.0704	A₁	0.9595
3138	3.187	0.9712	B₁	0.9595
3136	3.189	67.12	B₂	0.9595
3136	3.189	0	A₂	0.9595
3112	3.214	0.7647	A₁	0.9595
3112	3.214	109.8	B₁	0.9595
3103	3.223	0.0619	A₁	0.9595
3103	3.223	3.741	B₂	0.9595
3099	3.227	0	A₂	0.9595
3098	3.228	62.21	B₁	0.9595
3096	3.229	69.03	B₂	0.9595
3095	3.231	0.3835	A₁	0.9595
3094	3.232	0	A₂	0.9595
3093	3.233	6.726	B₁	0.9595
3091	3.236	7.978	B₂	0.9595
3090	3.236	0	A₂	0.9595
3075	3.252	0.3922	A₁	0.9595
3075	3.252	76.01	B₁	0.9595
3073	3.254	75.71	B₂	0.9595
3073	3.254	0	A₂	0.9595
3063	3.264	0.3477	A₁	0.9595
3063	3.264	28.09	B₂	0.9595
3059	3.269	0.0756	A₁	0.9595
3059	3.269	2.311	B₁	0.9595
3058	3.27	0	A₂	0.9595
3058	3.27	1.213	B₂	0.9595
1594	6.272	0.0005	B₂	0.9523
1593	6.279	0	A₂	0.9523
1585	6.307	1.331	B₂	0.9523
1585	6.308	0.0107	A₁	0.9523
1585	6.308	0.2077	B₁	0.9523
1582	6.321	0	A₂	0.9523
1577	6.343	0.2377	A₁	0.9523
1572	6.359	13.64	B₂	0.9523
1564	6.393	0	A₂	0.9523
1556	6.426	0.3444	B₂	0.9523
1555	6.429	0	A₂	0.9523
1554	6.434	18.12	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	32.33	B₁	0.9523
1492	6.7	0.5224	A₁	0.9523
1486	6.728	41.41	B₂	0.9523
1485	6.735	0	A₂	0.9523
1483	6.744	0	A₂	0.9523
1473	6.788	19.11	B₁	0.9523
1452	6.885	9.499	B₂	0.9523
1447	6.911	11.64	B₁	0.9523
1446	6.915	0	A₂	0.9523
1441	6.938	0.0028	A₁	0.9523
1433	6.978	0.3786	A₁	0.9523
1432	6.984	9.123	B₂	0.9523
1431	6.989	47.89	B₁	0.9523
1426	7.011	140.5	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	2.071	B₁	0.9523
1326	7.54	1.514	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	0.9811	B₁	0.9523
1302	7.678	0	A₂	0.9523
1294	7.726	0.1074	B₂	0.9523
1293	7.732	0	A₂	0.9523
1293	7.734	15.36	B₁	0.9523
1283	7.793	0.1975	A₁	0.9523
1272	7.862	0	A₂	0.9523
1258	7.951	0.0573	A₁	0.9523
1254	7.975	6.764	B₁	0.9523
1245	8.033	2.086	B₂	0.9523
1240	8.066	0.0366	A₁	0.9523
1239	8.074	0.5355	B₁	0.9523
1226	8.159	0.0007	A₁	0.9523
1225	8.165	3.887	B₁	0.9523
1206	8.289	0	A₂	0.9523
1205	8.299	7.218	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	7.041	B₁	0.9523
1179	8.485	0.5733	B₂	0.9523
1178	8.489	0	A₂	0.9523
1131	8.843	0.8978	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	1.161	B₁	0.9523
1089	9.187	0	A₂	0.9523
1064	9.401	0	A₁	0.9523
1062	9.42	5.779	B₁	0.9563
1058	9.45	0.0503	A₁	0.9563
1053	9.498	6.909	B₂	0.9563
1051	9.515	0	A₂	0.9563
1029	9.719	3.019	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	0.6243	B₂	0.9563
994.8	10.05	4.861	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	1.089	A₁	0.9563
939.8	10.64	0.065	B₁	0.9563
939.8	10.64	3.907	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	0.3791	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	23.88	A₁	0.9563
859.3	11.64	0	A₂	0.9563
858.6	11.65	0.2314	B₁	0.9563
848.4	11.79	20.55	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	6.017	A₁	0.9563
790.7	12.65	54.45	A₁	0.9563
773.3	12.93	0.1367	B₁	0.9563
770.1	12.98	0	A₂	0.9563
769	13	0.0003	A₁	0.9563
768.6	13.01	0.1811	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	209.5	A₁	0.9563
747.9	13.37	0.9898	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	0.3672	B₁	0.9563
713.8	14.01	0.3034	A₁	0.9563
708.3	14.12	4.038	B₁	0.9563
700	14.29	22.59	A₁	0.9563
697.7	14.33	0.3947	B₂	0.9563
679.8	14.71	0	A₂	0.9563
679.4	14.72	0.3473	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	2.124	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	3.877	A₁	0.9563
536.4	18.64	3.794	B₁	0.9563
534	18.73	41.19	B₁	0.9563
530	18.87	0	A₂	0.9563
518.5	19.29	0.1085	A₁	0.9563
502.1	19.92	0.0004	A₁	0.9563
494	20.24	0.2832	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	0.3595	B₂	0.9563
429.2	23.3	4.854	A₁	0.9563
427.8	23.38	0.3715	B₁	0.9563
425.2	23.52	0	A₂	0.9563
416.4	24.02	0.1433	A₁	0.9563
409.2	24.44	0	B₁	0.9563
404.5	24.72	1.581	B₁	0.9563
404.5	24.72	0.0349	A₁	0.9563
403.6	24.77	0.3221	B₁	0.9563
398	25.13	0.1085	A₁	0.9563
382.8	26.12	1.823	A₁	0.9563
350.4	28.54	0.2743	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	2.137	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:

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