NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3128	3.197	21.29	A₁	0.9595
3119	3.206	12.11	B₂	0.9595
3110	3.216	4.004	A₁	0.9595
3102	3.224	11.8	B₂	0.9595
3094	3.232	2.644	A₁	0.9595
3093	3.234	37.72	B₂	0.9595
3089	3.237	19.49	A₁	0.9595
3089	3.237	35.75	B₂	0.9595
3088	3.238	10.6	A₁	0.9595
3077	3.25	0.0666	A₁	0.9595
3077	3.25	2.309	B₂	0.9595
3072	3.255	0.0454	B₂	0.9595
3072	3.255	2.747	A₁	0.9595
3071	3.257	0.5955	B₂	0.9595
3068	3.259	5.717	A₁	0.9595
3067	3.26	1.374	B₂	0.9595
1598	6.259	5.896	A₁	0.9523
1585	6.308	0.6019	A₁	0.9523
1579	6.335	22.65	B₂	0.9523
1561	6.407	0.7325	A₁	0.9523
1552	6.443	8.572	A₁	0.9523
1551	6.448	1298	B₂	0.9523
1544	6.476	118.2	B₂	0.9523
1539	6.497	1.289	A₁	0.9523
1515	6.602	23.64	B₂	0.9523
1500	6.665	2.694	B₂	0.9523
1492	6.703	611.7	B₂	0.9523
1491	6.707	8.745	A₁	0.9523
1479	6.759	0.0742	A₁	0.9523
1474	6.786	22.29	B₂	0.9523
1458	6.857	5.316	A₁	0.9523
1447	6.912	164.7	B₂	0.9523
1444	6.927	2.171	A₁	0.9523
1428	7.005	84.73	B₂	0.9523
1421	7.039	52.82	B₂	0.9523
1413	7.076	1.677	A₁	0.9523
1411	7.088	82.19	B₂	0.9523
1403	7.128	3.021	A₁	0.9523
1390	7.195	0.0442	A₁	0.9523
1388	7.205	10.75	B₂	0.9523
1377	7.263	76.12	B₂	0.9523
1365	7.324	2.779	A₁	0.9523
1362	7.342	243.7	B₂	0.9523
1342	7.454	26.3	A₁	0.9523
1336	7.486	41.46	A₁	0.9523
1325	7.545	99.41	B₂	0.9523
1321	7.572	61.87	A₁	0.9523
1310	7.636	121.7	B₂	0.9523
1303	7.677	0.0195	A₁	0.9523
1298	7.706	28.36	B₂	0.9523
1286	7.779	3.437	A₁	0.9523
1276	7.834	3.246	A₁	0.9523
1257	7.954	450.2	B₂	0.9523
1252	7.988	11.81	A₁	0.9523
1231	8.121	0.2539	A₁	0.9523
1225	8.164	66.23	B₂	0.9523
1212	8.251	50.34	A₁	0.9523
1207	8.288	196.8	B₂	0.9523
1188	8.417	0.313	A₁	0.9523
1185	8.438	0.3134	A₁	0.9523
1183	8.454	254.6	B₂	0.9523
1173	8.523	72.91	B₂	0.9523
1165	8.582	10.94	A₁	0.9523
1156	8.651	4.371	B₂	0.9523
1142	8.756	437.7	B₂	0.9523
1125	8.892	1.199	A₁	0.9523
1087	9.202	0.5206	A₁	0.9523
1086	9.211	8.306	B₂	0.9523
1079	9.264	1.162	A₁	0.9523
1037	9.642	0.0071	A₁	0.9563
1017	9.837	1.939	B₂	0.9563
996.5	10.04	0	A₂	0.9563
995.8	10.04	0.012	B₁	0.9563
991.7	10.08	1.483	B₂	0.9563
988.2	10.12	0	A₂	0.9563
982.8	10.17	0.9796	B₁	0.9563
982.4	10.18	0	A₂	0.9563
969.6	10.31	9.822	A₁	0.9563
964.8	10.36	0	A₂	0.9563
952.7	10.5	3.143	B₂	0.9563
921.6	10.85	52.84	B₁	0.9563
918.8	10.88	0	A₂	0.9563
914.9	10.93	24.93	B₂	0.9563
911.4	10.97	38.08	B₁	0.9563
901.6	11.09	0	A₂	0.9563
872.1	11.47	1.801	A₁	0.9563
845.2	11.83	8.97	B₂	0.9563
836.1	11.96	30.75	B₁	0.9563
832.2	12.02	0	A₂	0.9563
821.7	12.17	17.88	B₁	0.9563
814.8	12.27	4.585	A₁	0.9563
802	12.47	72.39	B₁	0.9563
798.9	12.52	0	A₂	0.9563
784.7	12.74	0.4168	B₁	0.9563
771.8	12.96	0	A₂	0.9563
761.4	13.13	20.84	B₂	0.9563
759.6	13.17	16.42	B₁	0.9563
757.6	13.2	0.0965	A₁	0.9563
752.8	13.28	0	A₂	0.9563
747.1	13.39	0	A₂	0.9563
744.2	13.44	3.02	B₂	0.9563
728.9	13.72	12.13	A₁	0.9563
706.8	14.15	32.67	B₁	0.9563
687.5	14.54	0	A₂	0.9563
674.3	14.83	0.7837	B₁	0.9563
673.8	14.84	0.9195	B₂	0.9563
646	15.48	0.9346	B₂	0.9563
641.6	15.59	0.1133	A₁	0.9563
631.6	15.83	0	A₂	0.9563
614.6	16.27	0.236	B₁	0.9563
610.1	16.39	0.5792	A₁	0.9563
603.3	16.58	0	A₂	0.9563
592.6	16.87	5.552	B₂	0.9563
563.9	17.73	14.61	B₂	0.9563
558.9	17.89	11.72	B₁	0.9563
552.2	18.11	0	A₂	0.9563
548.5	18.23	0.4911	B₁	0.9563
534.7	18.7	0.386	A₁	0.9563
531	18.83	1.37	A₁	0.9563
520.6	19.21	0	A₂	0.9563
511.3	19.56	1.772	B₁	0.9563
504.9	19.81	0.2214	B₂	0.9563
489.2	20.44	5.628	B₂	0.9563
474.4	21.08	0	A₂	0.9563
466.3	21.45	1.347	A₁	0.9563
462	21.65	8.472	B₂	0.9563
433.6	23.06	0.5523	A₁	0.9563
430.6	23.22	1.327	B₁	0.9563
429.2	23.3	0	A₂	0.9563
407.1	24.57	3.237	B₂	0.9563
359.8	27.79	0	A₂	0.9563
359.2	27.84	0.0862	A₁	0.9563
341.4	29.29	0.291	B₁	0.9563
338	29.59	8.393	B₂	0.9563
315.2	31.73	0	A₂	0.9563
299.3	33.41	1.057	B₁	0.9563
286.4	34.92	0	A₂	0.9563
282.6	35.39	17.98	B₂	0.9563
277.9	35.98	1.001	A₁	0.9563
245.9	40.66	3.813	B₁	0.9563
211.5	47.28	0.0734	B₁	0.9563
197.1	50.73	0	A₂	0.9563
188.2	53.13	1.384	A₁	0.9563
167.9	59.57	0.767	B₁	0.9563
155.6	64.25	0	A₂	0.9563
108.9	91.84	5.284	B₁	0.9563
108.1	92.49	0	A₂	0.9563
73.03	136.9	0.3212	B₁	0.9563
43.18	231.6	0	A₂	0.9563
39.44	253.6	0.8408	B₁	0.9563

Vibrations

Note(s):

# becke3lyp/chkbas scfcyc=256 freq
# guess=check geom=check

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