NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3127	3.198	1.363	A	0.9595
3124	3.201	48.84	A	0.9595
3107	3.219	100.2	A	0.9595
3105	3.22	231	A	0.9595
3104	3.222	48.39	A	0.9595
3102	3.224	162.4	A	0.9595
3102	3.224	82.21	A	0.9595
3100	3.226	40.15	A	0.9595
3096	3.23	4.041	A	0.9595
3092	3.234	4.514	A	0.9595
3091	3.235	0.5057	A	0.9595
3087	3.24	0.4223	A	0.9595
3086	3.24	3.215	A	0.9595
3084	3.243	4.381	A	0.9595
3082	3.245	40.4	A	0.9595
3079	3.248	23.47	A	0.9595
3074	3.253	3.357	A	0.9595
3071	3.257	31.89	A	0.9595
3068	3.259	3.776	A	0.9595
3068	3.259	9.454	A	0.9595
3061	3.267	110.4	A	0.9595
3058	3.27	95.07	A	0.9595
3058	3.27	84.33	A	0.9595
3047	3.282	81.42	A	0.9595
3044	3.285	24.94	A	0.9595
3043	3.286	111.8	A	0.9595
3041	3.289	15.72	A	0.9595
3040	3.289	22.14	A	0.9595
1584	6.312	0.5151	A	0.9523
1582	6.32	7.45	A	0.9523
1581	6.326	9.598	A	0.9523
1575	6.348	17.26	A	0.9523
1566	6.385	52.72	A	0.9523
1563	6.397	22.63	A	0.9523
1560	6.411	1207	A	0.9523
1557	6.423	441.9	A	0.9523
1555	6.432	43.19	A	0.9523
1551	6.446	109.4	A	0.9523
1547	6.465	1414	A	0.9523
1538	6.502	2175	A	0.9523
1533	6.522	103.9	A	0.9523
1529	6.542	79.65	A	0.9523
1527	6.55	93.77	A	0.9523
1517	6.593	104.5	A	0.9523
1514	6.606	18.93	A	0.9523
1510	6.623	80.05	A	0.9523
1496	6.684	7.748	A	0.9523
1486	6.732	52.49	A	0.9523
1479	6.763	11.85	A	0.9523
1469	6.806	47.46	A	0.9523
1466	6.823	424.7	A	0.9523
1463	6.835	203.2	A	0.9523
1460	6.851	332.6	A	0.9523
1457	6.862	195.8	A	0.9523
1453	6.88	94.53	A	0.9523
1445	6.919	560.4	A	0.9523
1441	6.939	269.8	A	0.9523
1436	6.965	752.7	A	0.9523
1424	7.021	57.46	A	0.9523
1422	7.031	2.749	A	0.9523
1415	7.068	8.293	A	0.9523
1404	7.123	3.354	A	0.9523
1388	7.205	76.51	A	0.9523
1374	7.276	9.271	A	0.9523
1366	7.32	139.9	A	0.9523
1363	7.337	126.7	A	0.9523
1361	7.349	31.37	A	0.9523
1353	7.393	28.56	A	0.9523
1348	7.421	94.85	A	0.9523
1345	7.432	192.6	A	0.9523
1341	7.456	72.94	A	0.9523
1334	7.497	67.88	A	0.9523
1329	7.524	119	A	0.9523
1325	7.548	345.1	A	0.9523
1324	7.554	39.47	A	0.9523
1318	7.585	158	A	0.9523
1313	7.616	83.34	A	0.9523
1306	7.655	158.6	A	0.9523
1300	7.695	18.91	A	0.9523
1299	7.701	55.78	A	0.9523
1296	7.715	22.22	A	0.9523
1296	7.719	648.2	A	0.9523
1287	7.768	45.88	A	0.9523
1283	7.792	34.14	A	0.9523
1276	7.836	45.23	A	0.9523
1267	7.893	197.2	A	0.9523
1261	7.932	138.6	A	0.9523
1260	7.934	163.7	A	0.9523
1259	7.944	1017	A	0.9523
1252	7.99	449.1	A	0.9523
1246	8.027	63.74	A	0.9523
1242	8.052	322.7	A	0.9523
1237	8.082	17.17	A	0.9523
1234	8.106	164	A	0.9523
1229	8.137	39.42	A	0.9523
1224	8.172	1039	A	0.9523
1218	8.212	2309	A	0.9523
1208	8.281	95.6	A	0.9523
1196	8.358	1898	A	0.9523
1194	8.376	1006	A	0.9523
1178	8.49	1.367	A	0.9523
1174	8.519	19.05	A	0.9523
1171	8.54	169.1	A	0.9523
1170	8.548	468.9	A	0.9523
1158	8.634	2.812	A	0.9523
1156	8.652	8.786	A	0.9523
1141	8.767	31.13	A	0.9523
1135	8.81	17.48	A	0.9523
1113	8.984	25.52	A	0.9523
1110	9.008	38.75	A	0.9523
1106	9.039	20.78	A	0.9523
1099	9.099	69.35	A	0.9523
1095	9.129	0.3075	A	0.9523
1090	9.171	0.1304	A	0.9523
1063	9.412	3.583	A	0.9523
1062	9.412	41.57	A	0.9563
1055	9.475	8.638	A	0.9563
1051	9.511	5.016	A	0.9563
1044	9.581	134.3	A	0.9563
1038	9.631	263.8	A	0.9563
1035	9.663	6.963	A	0.9563
1016	9.844	60.37	A	0.9563
1006	9.936	2.827	A	0.9563
994.1	10.06	0.9985	A	0.9563
988.3	10.12	32.87	A	0.9563
986.3	10.14	44.3	A	0.9563
964.9	10.36	0.0007	A	0.9563
958.8	10.43	0.0116	A	0.9563
958.7	10.43	0.0046	A	0.9563
950	10.53	1.074	A	0.9563
942	10.62	0.4428	A	0.9563
932.8	10.72	5.089	A	0.9563
932.6	10.72	1.995	A	0.9563
927.5	10.78	0.1725	A	0.9563
925.7	10.8	0.0258	A	0.9563
923.1	10.83	0.0513	A	0.9563
913.9	10.94	3.975	A	0.9563
911.6	10.97	0.2847	A	0.9563
906	11.04	0.0586	A	0.9563
878.9	11.38	13.54	A	0.9563
872.8	11.46	0.6888	A	0.9563
869.7	11.5	78.14	A	0.9563
857.8	11.66	166.9	A	0.9563
852	11.74	0.65	A	0.9563
847.6	11.8	0.0906	A	0.9563
843.3	11.86	0.1085	A	0.9563
839.9	11.91	0.7987	A	0.9563
837.9	11.93	0.2299	A	0.9563
834.3	11.99	26.85	A	0.9563
828.9	12.06	8.287	A	0.9563
817.4	12.23	39.14	A	0.9563
811.3	12.33	0.0347	A	0.9563
806.7	12.4	0.2762	A	0.9563
801	12.48	13.89	A	0.9563
792.3	12.62	5.96	A	0.9563
787.6	12.7	22.75	A	0.9563
787.4	12.7	11.05	A	0.9563
785.8	12.73	9.771	A	0.9563
777.1	12.87	46.43	A	0.9563
767	13.04	0.5071	A	0.9563
764.2	13.09	4.054	A	0.9563
761.5	13.13	0.1438	A	0.9563
760.3	13.15	14.6	A	0.9563
752.7	13.29	60.01	A	0.9563
750.5	13.32	2.002	A	0.9563
740.2	13.51	84.89	A	0.9563
738.2	13.55	65.85	A	0.9563
734.3	13.62	2.706	A	0.9563
731.8	13.66	8.973	A	0.9563
725.7	13.78	2.854	A	0.9563
724.8	13.8	0.1749	A	0.9563
723.4	13.82	4.881	A	0.9563
709.7	14.09	1.23	A	0.9563
706.1	14.16	0.4071	A	0.9563
701.9	14.25	17.58	A	0.9563
695.9	14.37	4.104	A	0.9563
694.4	14.4	2.239	A	0.9563
681.2	14.68	0.9729	A	0.9563
676.9	14.77	0.3144	A	0.9563
674.8	14.82	0.8251	A	0.9563
662.1	15.1	13.95	A	0.9563
646.7	15.46	8.279	A	0.9563
644.5	15.52	1.087	A	0.9563
632.4	15.81	1.8	A	0.9563
629.6	15.88	7.72	A	0.9563
627.7	15.93	0.397	A	0.9563
621.1	16.1	2.02	A	0.9563
620.6	16.11	0.6631	A	0.9563
616.9	16.21	11.1	A	0.9563
614.7	16.27	1.299	A	0.9563
605	16.53	0.5454	A	0.9563
596.4	16.77	1.473	A	0.9563
589.4	16.97	0.4625	A	0.9563
581.8	17.19	0.533	A	0.9563
577.5	17.32	4.715	A	0.9563
567.1	17.63	1.24	A	0.9563
553.5	18.07	0.24	A	0.9563
547.8	18.25	0.7761	A	0.9563
541	18.49	2.753	A	0.9563
540.1	18.51	11.49	A	0.9563
528.6	18.92	0.1057	A	0.9563
526.1	19.01	0.7367	A	0.9563
516	19.38	25.25	A	0.9563
498.4	20.06	1.697	A	0.9563
488.8	20.46	0.858	A	0.9563
486.8	20.54	0.0293	A	0.9563
484.2	20.65	2.328	A	0.9563
475.4	21.03	0.1441	A	0.9563
470	21.27	29.98	A	0.9563
470	21.28	22.72	A	0.9563
465	21.51	0.77	A	0.9563
461.2	21.68	3.976	A	0.9563
458.1	21.83	52.7	A	0.9563
449	22.27	2.245	A	0.9563
437.8	22.84	3.729	A	0.9563
433.9	23.05	49.34	A	0.9563
423.1	23.63	55.3	A	0.9563
414	24.15	92.64	A	0.9563
408.7	24.47	4.899	A	0.9563
405.1	24.68	4.399	A	0.9563
393.1	25.44	0.3272	A	0.9563
350.7	28.52	6.324	A	0.9563
334.2	29.92	4.942	A	0.9563
326.7	30.61	0.4819	A	0.9563
320.5	31.2	0.0516	A	0.9563
309.4	32.32	0.0147	A	0.9563
304.4	32.85	0.5331	A	0.9563
302.2	33.09	0.6341	A	0.9563
301.2	33.2	23.41	A	0.9563
297.9	33.57	0.3358	A	0.9563
292.9	34.14	0.5513	A	0.9563
286.1	34.95	2.692	A	0.9563
285.2	35.07	5.139	A	0.9563
283.2	35.31	0.872	A	0.9563
273.8	36.53	0.201	A	0.9563
230.8	43.33	1.519	A	0.9563
222	45.05	0.0931	A	0.9563
192.2	52.04	0.4368	A	0.9563
186.8	53.52	7.99	A	0.9563
149.6	66.85	0.5308	A	0.9563
148	67.59	0.094	A	0.9563
141.8	70.51	1.103	A	0.9563
125	80.02	0.1206	A	0.9563
120.6	82.91	0.7623	A	0.9563
114.2	87.59	0.8855	A	0.9563
106.1	94.24	0.0222	A	0.9563
105	95.28	1.147	A	0.9563
80.83	123.7	0.3888	A	0.9563
73.29	136.5	0.0605	A	0.9563
72.82	137.3	0.0225	A	0.9563
65.07	153.7	0.2209	A	0.9563
46.23	216.3	0.3936	A	0.9563
31.17	320.8	0.0147	A	0.9563
28.66	348.9	0.0194	A	0.9563
25.49	392.3	0.0218	A	0.9563
18.97	527.1	0.0292	A	0.9563
9.035	1107	0.0074	A	0.9563
4.416	2265	0.0074	A	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