NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3127	3.197	0.715	A	0.9595
3127	3.198	0.0438	A	0.9595
3121	3.205	1.232	A	0.9595
3082	3.244	45.7	A	0.9595
3082	3.245	17.74	A	0.9595
3081	3.246	29.76	A	0.9595
3070	3.257	7.562	A	0.9595
3069	3.258	9.053	A	0.9595
3068	3.26	7.559	A	0.9595
3068	3.26	7.704	A	0.9595
3067	3.261	7.675	A	0.9595
3066	3.262	9.737	A	0.9595
3064	3.263	0.171	A	0.9595
3064	3.264	0.0894	A	0.9595
3063	3.264	1.429	A	0.9595
1629	6.14	1.096	A	0.9523
1618	6.18	9.387	A	0.9523
1601	6.245	43.27	A	0.9523
1599	6.255	1.573	A	0.9523
1574	6.352	91.64	A	0.9523
1573	6.358	20.08	A	0.9523
1551	6.447	18.68	A	0.9523
1544	6.477	61.83	A	0.9523
1540	6.495	12.82	A	0.9523
1532	6.527	18.8	A	0.9523
1523	6.568	22.84	A	0.9523
1521	6.573	70.92	A	0.9523
1510	6.624	2.105	A	0.9523
1485	6.736	51.83	A	0.9523
1477	6.772	29.39	A	0.9523
1473	6.79	14.17	A	0.9523
1466	6.82	6.447	A	0.9523
1460	6.851	35.16	A	0.9523
1447	6.912	40.78	A	0.9523
1443	6.931	104	A	0.9523
1437	6.961	30.35	A	0.9523
1429	6.998	143.9	A	0.9523
1425	7.015	116.9	A	0.9523
1421	7.037	26.21	A	0.9523
1420	7.041	0.3607	A	0.9523
1411	7.087	65.76	A	0.9523
1405	7.116	62.07	A	0.9523
1397	7.157	19.56	A	0.9523
1395	7.167	5.276	A	0.9523
1391	7.188	12.39	A	0.9523
1376	7.266	25.49	A	0.9523
1371	7.294	17.33	A	0.9523
1370	7.301	4.638	A	0.9523
1355	7.379	3.713	A	0.9523
1347	7.424	16.07	A	0.9523
1346	7.428	6.387	A	0.9523
1344	7.44	20.27	A	0.9523
1331	7.513	47.78	A	0.9523
1329	7.525	89.83	A	0.9523
1324	7.554	26.63	A	0.9523
1310	7.636	22.68	A	0.9523
1305	7.661	76.26	A	0.9523
1304	7.668	144.9	A	0.9523
1298	7.705	21.96	A	0.9523
1289	7.756	90.38	A	0.9523
1284	7.788	29.61	A	0.9523
1275	7.84	93.14	A	0.9523
1268	7.888	48.29	A	0.9523
1259	7.944	1.41	A	0.9523
1251	7.992	27.94	A	0.9523
1244	8.039	1.383	A	0.9523
1236	8.09	33.27	A	0.9523
1207	8.282	3.041	A	0.9523
1198	8.347	6.089	A	0.9523
1194	8.376	13.02	A	0.9523
1187	8.426	52.81	A	0.9523
1179	8.481	18.77	A	0.9523
1173	8.524	40.83	A	0.9523
1164	8.591	161.5	A	0.9523
1158	8.637	60.51	A	0.9523
1158	8.639	46.51	A	0.9523
1148	8.709	97.08	A	0.9523
1142	8.755	2.695	A	0.9523
1135	8.811	17.01	A	0.9523
1110	9.012	69.04	A	0.9523
1104	9.06	18.15	A	0.9523
1098	9.108	3.059	A	0.9523
1079	9.269	44.74	A	0.9523
1062	9.417	154.3	A	0.9523
1044	9.576	73.16	A	0.9563
1009	9.908	9.823	A	0.9563
996.1	10.04	35.96	A	0.9563
990.4	10.1	34.61	A	0.9563
984.5	10.16	5.24	A	0.9563
982.9	10.17	13.79	A	0.9563
980.8	10.2	1.59	A	0.9563
978.3	10.22	5.975	A	0.9563
975.8	10.25	7.301	A	0.9563
964.7	10.37	27.01	A	0.9563
962.3	10.39	7.548	A	0.9563
925.4	10.81	85.31	A	0.9563
918.6	10.89	43.36	A	0.9563
913.5	10.95	82.88	A	0.9563
909	11	3.351	A	0.9563
904.4	11.06	1.58	A	0.9563
895.6	11.17	1.926	A	0.9563
863	11.59	0.9231	A	0.9563
859.8	11.63	15.72	A	0.9563
847.3	11.8	6.369	A	0.9563
837.9	11.93	0.5065	A	0.9563
831.4	12.03	2.641	A	0.9563
822	12.17	2.278	A	0.9563
819.7	12.2	1.438	A	0.9563
814.8	12.27	7.496	A	0.9563
801.6	12.48	4.713	A	0.9563
796.4	12.56	13.91	A	0.9563
791.5	12.63	4.236	A	0.9563
790.2	12.66	21.6	A	0.9563
785.5	12.73	24.02	A	0.9563
767.2	13.03	1.329	A	0.9563
765.7	13.06	1.786	A	0.9563
763.6	13.1	2.943	A	0.9563
761.7	13.13	2.558	A	0.9563
752.3	13.29	14.06	A	0.9563
747.2	13.38	3.824	A	0.9563
742.6	13.47	1.932	A	0.9563
739.3	13.53	5.255	A	0.9563
721.7	13.86	3.127	A	0.9563
719.5	13.9	4.234	A	0.9563
717.7	13.93	1.109	A	0.9563
712.6	14.03	6.992	A	0.9563
706.3	14.16	16.25	A	0.9563
697.4	14.34	6.942	A	0.9563
694.7	14.4	2.996	A	0.9563
685.6	14.59	1.247	A	0.9563
676.9	14.77	0.3938	A	0.9563
673.9	14.84	12.87	A	0.9563
662.9	15.08	0.5341	A	0.9563
656.4	15.23	2.601	A	0.9563
640.3	15.62	0.1736	A	0.9563
636.5	15.71	1.197	A	0.9563
630.8	15.85	1.78	A	0.9563
625.9	15.98	0.6776	A	0.9563
622.1	16.07	0.4718	A	0.9563
608.2	16.44	1.155	A	0.9563
603.6	16.57	1.747	A	0.9563
596.8	16.76	2.712	A	0.9563
594.6	16.82	1.239	A	0.9563
580.3	17.23	4.459	A	0.9563
572.4	17.47	0.8462	A	0.9563
566.4	17.66	2.322	A	0.9563
564.1	17.73	1.862	A	0.9563
561.3	17.82	13.73	A	0.9563
557.9	17.92	2.776	A	0.9563
544	18.38	0.3913	A	0.9563
532.2	18.79	3.351	A	0.9563
518.5	19.29	1.047	A	0.9563
516.5	19.36	5.886	A	0.9563
503.3	19.87	13.76	A	0.9563
500.8	19.97	1.135	A	0.9563
490.2	20.4	1.024	A	0.9563
484.9	20.62	0.1824	A	0.9563
477.2	20.95	2.34	A	0.9563
464.2	21.54	1.33	A	0.9563
434.7	23	0.0643	A	0.9563
419.3	23.85	2.389	A	0.9563
414.9	24.1	1.345	A	0.9563
412.2	24.26	1.412	A	0.9563
405.2	24.68	0.5347	A	0.9563
402.8	24.83	0.2557	A	0.9563
387.9	25.78	0.3107	A	0.9563
374.7	26.69	3.796	A	0.9563
368.9	27.11	4.271	A	0.9563
362.5	27.58	1.22	A	0.9563
360.2	27.77	1.271	A	0.9563
356.6	28.04	4.116	A	0.9563
350	28.57	0.4984	A	0.9563
330.9	30.22	0.3608	A	0.9563
298.8	33.47	3.257	A	0.9563
291	34.36	9.992	A	0.9563
284.4	35.16	9.307	A	0.9563
277	36.1	1.544	A	0.9563
268.2	37.29	0.497	A	0.9563
265.5	37.66	1.892	A	0.9563
255.7	39.11	1.456	A	0.9563
250.9	39.86	4.203	A	0.9563
236.8	42.22	1.458	A	0.9563
216	46.3	0.2248	A	0.9563
190.6	52.46	0.605	A	0.9563
174.7	57.23	0.2527	A	0.9563
157	63.71	0.4259	A	0.9563
145.8	68.58	1.748	A	0.9563
125.4	79.73	0.0421	A	0.9563
107.3	93.17	2.484	A	0.9563
96.68	103.4	2.607	A	0.9563
56.86	175.9	0.1828	A	0.9563
53.05	188.5	0.209	A	0.9563

Vibrations

Note(s):

#becke3lyp/4-31G freq geom=check guess=check
# scf=(novaracc,conver=8 int=(grid=ultrafine)

You are kindly asked to consider the following references for citation when using the database:

C.W. Bauschlicher, Jr., A. Ricca, C. Boersma, L.J. Allamandola, "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
C. Boersma, C.W. Bauschlicher, Jr., A. Ricca, A.L. Mattioda, J. Cami, E. Peeters, F. Sánchez de Armas, G. Puerta Saborido, D.M. Hudgins, and L.J. Allamandola, "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