NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3151	3.174	0.0009	A	0.9597
3151	3.174	19.91	B	0.9597
3126	3.198	0.1546	A	0.9597
3126	3.199	168.6	B	0.9597
3120	3.206	0.2074	A	0.9597
3119	3.206	93.4	B	0.9597
3119	3.206	22.72	B	0.9597
3119	3.206	0.1253	A	0.9597
3108	3.218	0.2525	A	0.9597
3108	3.218	10.36	B	0.9597
3105	3.221	18.08	B	0.9597
3104	3.221	0.0071	A	0.9597
3102	3.223	0.0033	A	0.9597
3102	3.224	8.93	B	0.9597
3099	3.227	22.54	B	0.9597
3099	3.227	0.009	A	0.9597
3096	3.23	0.0291	A	0.9597
3096	3.23	6.746	B	0.9597
3084	3.242	0.0037	A	0.9597
3084	3.242	68.6	B	0.9597
3080	3.247	0.1785	A	0.9597
3080	3.247	14.38	B	0.9597
3078	3.248	0.2159	A	0.9597
3078	3.248	23.23	B	0.9597
3072	3.255	0.0076	A	0.9597
3072	3.255	1.58	B	0.9597
1613	6.201	17.96	B	0.9691
1613	6.201	0.0286	A	0.9691
1604	6.236	0.0885	A	0.9691
1593	6.277	0	A	0.9691
1593	6.279	606.4	B	0.9691
1588	6.297	37.36	B	0.9691
1586	6.303	0.0401	A	0.9691
1586	6.307	57.7	B	0.9691
1581	6.324	938.2	B	0.9691
1579	6.334	0.2524	A	0.9691
1575	6.35	0.7482	A	0.9691
1570	6.368	3405	B	0.9691
1567	6.381	0.0411	A	0.9691
1566	6.384	34.58	B	0.9691
1545	6.472	0.0233	A	0.9691
1545	6.473	0.0348	B	0.9691
1536	6.509	8.049	B	0.9691
1521	6.576	0.6687	A	0.9691
1512	6.612	1.709	A	0.9691
1509	6.627	95.99	B	0.9691
1498	6.675	0.4406	A	0.9691
1498	6.678	39.26	B	0.9691
1493	6.696	0.0611	A	0.9691
1485	6.736	95.94	B	0.9691
1478	6.767	0.025	A	0.9691
1473	6.788	0.0144	A	0.9691
1473	6.789	3.268	B	0.9691
1467	6.818	25.29	B	0.9691
1464	6.831	1.606	B	0.9691
1449	6.899	0.005	A	0.9691
1439	6.949	0.009	A	0.9691
1432	6.981	0.6299	A	0.9691
1422	7.034	5.378	B	0.9691
1420	7.041	22.12	B	0.9691
1410	7.095	0.0035	A	0.9691
1401	7.137	35.48	B	0.9691
1386	7.215	61.25	B	0.9691
1384	7.224	0.0034	A	0.9691
1377	7.264	0.0019	A	0.9691
1370	7.301	39.65	B	0.9691
1364	7.33	0.1089	A	0.9691
1364	7.334	0.8573	A	0.9691
1362	7.343	33.23	B	0.9691
1360	7.355	29.29	B	0.9691
1349	7.414	0.0871	A	0.9691
1343	7.445	0.0074	A	0.9691
1339	7.467	312.5	B	0.9691
1335	7.488	69.16	B	0.9691
1334	7.496	0.1286	A	0.9691
1330	7.52	34.73	B	0.9691
1326	7.542	0.0152	A	0.9691
1325	7.55	0.0347	A	0.9691
1323	7.558	413	B	0.9691
1316	7.601	0.0045	A	0.9691
1314	7.607	109.5	B	0.9691
1303	7.674	99.89	B	0.9691
1291	7.746	0.9491	A	0.9691
1272	7.859	0.526	A	0.9691
1269	7.882	867.8	B	0.9691
1261	7.928	525.8	B	0.9691
1259	7.944	0.6695	A	0.9691
1257	7.953	214	B	0.9691
1254	7.975	735.2	B	0.9691
1250	8.003	0.8144	A	0.9691
1244	8.039	0.8007	A	0.9691
1237	8.085	1134	B	0.9691
1235	8.1	1.258	A	0.9691
1230	8.132	0.3172	A	0.9691
1228	8.143	1526	B	0.9691
1204	8.307	0.0294	A	0.9691
1202	8.32	46.57	B	0.9691
1187	8.424	91.01	B	0.9691
1186	8.431	0.1308	A	0.9691
1180	8.476	0.0028	A	0.9691
1175	8.508	87.22	B	0.9691
1168	8.559	0.0846	A	0.9691
1161	8.614	39.76	B	0.9691
1150	8.695	0.0954	A	0.9691
1145	8.734	81.64	B	0.9691
1123	8.903	0.0101	A	0.9691
1117	8.952	394.1	B	0.9691
1112	8.993	0.0024	A	0.9691
1110	9.012	36.19	B	0.9691
1106	9.038	84.29	B	0.9691
1087	9.199	0.0071	A	0.9691
1087	9.2	0.0488	A	0.9794
1080	9.258	108.4	B	0.9691
1079	9.271	0.0844	A	0.9794
1076	9.29	96.1	B	0.9794
1061	9.429	79.16	B	0.9794
1059	9.443	0.0871	A	0.9794
1046	9.563	68.03	B	0.9794
1030	9.713	0.1174	A	0.9794
1003	9.972	0.0144	A	0.9794
1001	9.988	7.474	B	0.9794
989.5	10.11	1.299	B	0.9794
975.8	10.25	0.0278	A	0.9794
975.8	10.25	0.0287	B	0.9794
959.4	10.42	0.1028	B	0.9794
959.1	10.43	0.0392	A	0.9794
955.9	10.46	0.1555	A	0.9794
955.6	10.46	0.0685	B	0.9794
949.1	10.54	0.0211	A	0.9794
936.2	10.68	0.0043	B	0.9794
935.9	10.68	0.4629	A	0.9794
918.5	10.89	0.0252	A	0.9794
917.9	10.89	0.6853	B	0.9794
914.6	10.93	83.15	B	0.9794
891.3	11.22	0.1627	B	0.9794
888.8	11.25	0.3908	A	0.9794
885.6	11.29	0.0289	A	0.9794
883.8	11.31	0.1516	B	0.9794
873.9	11.44	116.7	B	0.9794
872.2	11.47	0.0049	A	0.9794
852.8	11.73	0.073	B	0.9794
852.7	11.73	0.0176	A	0.9794
851.5	11.74	0.0271	A	0.9794
845.6	11.83	67.4	B	0.9794
822.3	12.16	0.0375	A	0.9794
819.7	12.2	1.825	B	0.9794
814.3	12.28	38.82	A	0.9794
808.3	12.37	45.87	A	0.9794
808.2	12.37	0.1674	B	0.9794
799.5	12.51	3.334	B	0.9794
797.8	12.53	0.4784	B	0.9794
797.3	12.54	2.256	A	0.9794
791.8	12.63	0.6467	B	0.9794
790.9	12.64	56.35	A	0.9794
785.4	12.73	0.6407	A	0.9794
762.5	13.11	0.2593	B	0.9794
758.8	13.18	115	A	0.9794
758.4	13.19	0.7794	B	0.9794
749.3	13.34	0.0203	A	0.9794
745.4	13.42	31.99	A	0.9794
744.9	13.43	0.5117	B	0.9794
732.4	13.65	0.0011	A	0.9794
730	13.7	0.1382	B	0.9794
729.5	13.71	3.152	A	0.9794
716.5	13.96	3.855	A	0.9794
713.6	14.01	0.5432	B	0.9794
710.8	14.07	20.81	B	0.9794
709.6	14.09	1.248	B	0.9794
708.6	14.11	1.921	A	0.9794
694	14.41	12.88	B	0.9794
692.2	14.45	0.3554	B	0.9794
686.1	14.58	0.0758	A	0.9794
684.6	14.61	7.797	A	0.9794
680.6	14.69	0.2152	B	0.9794
676.2	14.79	0.0527	A	0.9794
660.7	15.13	6.391	B	0.9794
659.2	15.17	0.0034	A	0.9794
633.4	15.79	0.7621	A	0.9794
628.6	15.91	122	B	0.9794
624.6	16.01	20.38	B	0.9794
620.8	16.11	0	A	0.9794
620.5	16.12	8.096	B	0.9794
615.5	16.25	0.0456	A	0.9794
612.4	16.33	0.0225	A	0.9794
609.8	16.4	11.78	B	0.9794
607.8	16.45	7.154	B	0.9794
604	16.56	0.0176	A	0.9794
596.9	16.75	0	B	0.9794
579.2	17.27	4.733	A	0.9794
568.7	17.59	0.3198	A	0.9794
566.1	17.66	0.728	B	0.9794
564.8	17.7	0.001	A	0.9794
558.2	17.91	1.744	B	0.9794
556.6	17.97	3.159	B	0.9794
547	18.28	1.44	B	0.9794
531	18.83	0.0016	A	0.9794
530.3	18.86	0.8336	B	0.9794
525	19.05	0.014	A	0.9794
515.4	19.4	0.0813	A	0.9794
508	19.69	0.145	B	0.9794
507	19.72	0.3226	A	0.9794
499.1	20.04	5.079	B	0.9794
487.9	20.5	0.0236	A	0.9794
483.1	20.7	0.0028	B	0.9794
480.8	20.8	0.0176	B	0.9794
473.4	21.12	0.2182	A	0.9794
454.1	22.02	0.7395	B	0.9794
446.1	22.42	1.425	A	0.9794
436.9	22.89	0.0872	B	0.9794
436.2	22.93	0.7675	A	0.9794
434.6	23.01	7.042	B	0.9794
429.1	23.3	0.0048	A	0.9794
420.2	23.8	10.71	B	0.9794
409.7	24.41	0.0078	A	0.9794
407.3	24.55	0.9819	B	0.9794
378.5	26.42	0.0576	A	0.9794
364.4	27.44	0.1542	A	0.9794
343	29.16	0.2235	A	0.9794
336.1	29.76	3.656	B	0.9794
332.8	30.05	1.357	A	0.9794
325.5	30.72	9.688	B	0.9794
317.8	31.46	3.696	B	0.9794
315.5	31.7	0.6564	B	0.9794
313.4	31.9	0.0026	A	0.9794
294	34.02	0.0009	A	0.9794
291.9	34.26	23.83	B	0.9794
288.5	34.67	41.24	B	0.9794
279.3	35.81	0.8723	A	0.9794
264.2	37.85	0.2607	B	0.9794
254.9	39.24	0	A	0.9794
237.2	42.15	0.0248	A	0.9794
222	45.04	2.031	B	0.9794
190.5	52.5	0.2696	B	0.9794
177.9	56.2	0.9036	A	0.9794
171.1	58.46	0.126	A	0.9794
148.6	67.29	0.184	A	0.9794
144.2	69.37	0.3582	B	0.9794
141.4	70.71	0.2783	A	0.9794
130.2	76.83	0.3057	B	0.9794
123.5	80.94	3.056	A	0.9794
121.3	82.47	0.4197	B	0.9794
118	84.76	0.0001	A	0.9794
81.25	123.1	1.168	B	0.9794
75.82	131.9	0.0271	B	0.9794
70.08	142.7	0.2968	A	0.9794
67.74	147.6	0.0066	B	0.9794
57.32	174.5	1.587	A	0.9794
32.91	303.8	0.1112	A	0.9794
31.68	315.6	0.0056	B	0.9794
12.37	808.7	0.0178	B	0.9794
10.52	950.3	0.0015	A	0.9794
7.37	1357	0.0098	A	0.9794

Vibrations

Note(s):

#b3lyp/6-31G* freq guess=check geom=check scf=(xqc,MaxConventional=64 maxcycles=128)

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