NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3119	3.206	0.4461	A	0.9597
3117	3.208	40.19	A	0.9597
3102	3.224	57.12	A	0.9597
3102	3.224	64.32	A	0.9597
3098	3.228	79.05	A	0.9597
3096	3.23	113.4	A	0.9597
3094	3.232	36.57	A	0.9597
3089	3.237	15.1	A	0.9597
3089	3.238	3.722	A	0.9597
3083	3.244	7.527	A	0.9597
3081	3.246	3.568	A	0.9597
3079	3.248	0.2806	A	0.9597
3079	3.248	9.97	A	0.9597
3077	3.25	1.417	A	0.9597
3074	3.253	20.65	A	0.9597
3063	3.265	6.972	A	0.9597
3059	3.27	105.9	A	0.9597
3054	3.274	76.39	A	0.9597
3046	3.283	42.68	A	0.9597
3042	3.287	15.68	A	0.9597
3041	3.289	82.03	A	0.9597
3038	3.291	76.14	A	0.9597
3038	3.292	114.9	A	0.9597
3037	3.293	28.38	A	0.9597
1605	6.231	33.8	A	0.9691
1604	6.233	5.482	A	0.9691
1599	6.256	33.01	A	0.9691
1594	6.273	286.5	A	0.9691
1586	6.304	109.9	A	0.9691
1579	6.332	411.9	A	0.9691
1577	6.341	683.8	A	0.9691
1570	6.367	1387	A	0.9691
1566	6.387	760.9	A	0.9691
1559	6.416	53.55	A	0.9691
1552	6.445	24.12	A	0.9691
1546	6.469	1394	A	0.9691
1532	6.529	40.43	A	0.9691
1524	6.563	28.64	A	0.9691
1509	6.625	53.63	A	0.9691
1492	6.702	35.16	A	0.9691
1489	6.714	106	A	0.9691
1484	6.739	376.1	A	0.9691
1477	6.77	164.3	A	0.9691
1474	6.784	67.97	A	0.9691
1468	6.814	173.4	A	0.9691
1465	6.824	136.3	A	0.9691
1458	6.86	8.502	A	0.9691
1448	6.905	42.1	A	0.9691
1442	6.936	42.58	A	0.9691
1428	7.001	49.12	A	0.9691
1414	7.073	0.2526	A	0.9691
1402	7.131	39.43	A	0.9691
1392	7.186	72.98	A	0.9691
1383	7.23	38.32	A	0.9691
1372	7.287	119.1	A	0.9691
1359	7.357	89.91	A	0.9691
1352	7.398	46.42	A	0.9691
1348	7.42	14.5	A	0.9691
1342	7.452	117.5	A	0.9691
1338	7.472	95.62	A	0.9691
1335	7.492	453.2	A	0.9691
1330	7.519	243.8	A	0.9691
1326	7.54	53.18	A	0.9691
1307	7.651	178.5	A	0.9691
1306	7.658	52.05	A	0.9691
1301	7.686	9.767	A	0.9691
1295	7.72	1.016	A	0.9691
1286	7.774	42.13	A	0.9691
1282	7.803	12.73	A	0.9691
1277	7.833	8.488	A	0.9691
1271	7.866	575.3	A	0.9691
1254	7.974	144.1	A	0.9691
1253	7.978	379.4	A	0.9691
1244	8.037	330.2	A	0.9691
1243	8.048	264	A	0.9691
1238	8.081	170	A	0.9691
1233	8.111	84.71	A	0.9691
1220	8.194	2028	A	0.9691
1211	8.26	976.4	A	0.9691
1201	8.325	3.449	A	0.9691
1192	8.391	139.3	A	0.9691
1185	8.437	136.3	A	0.9691
1182	8.46	38.99	A	0.9691
1163	8.598	45.38	A	0.9691
1161	8.612	9.93	A	0.9691
1151	8.689	4.5	A	0.9691
1140	8.775	20.73	A	0.9691
1138	8.787	3.669	A	0.9691
1115	8.967	31.21	A	0.9691
1112	8.994	7.176	A	0.9691
1103	9.066	315.7	A	0.9691
1100	9.094	37.9	A	0.9691
1097	9.117	26.09	A	0.9691
1084	9.225	0.2719	A	0.9691
1080	9.257	1.034	A	0.9794
1071	9.335	0.3127	A	0.9794
1063	9.41	34.77	A	0.9794
1059	9.44	6.201	A	0.9794
1050	9.527	202.9	A	0.9794
1028	9.731	9.78	A	0.9794
997.2	10.03	72.68	A	0.9794
993.6	10.06	52.71	A	0.9794
987.7	10.12	9.158	A	0.9794
981	10.19	72.41	A	0.9794
935.9	10.68	0.0306	A	0.9794
929.3	10.76	21.87	A	0.9794
925.9	10.8	0.1662	A	0.9794
921.4	10.85	1.304	A	0.9794
915.3	10.93	1.389	A	0.9794
913.8	10.94	1.264	A	0.9794
904.8	11.05	0.8894	A	0.9794
897.9	11.14	1.894	A	0.9794
888.8	11.25	0.2051	A	0.9794
875.2	11.43	1.915	A	0.9794
854.7	11.7	5.49	A	0.9794
851.7	11.74	4.215	A	0.9794
845.3	11.83	40.57	A	0.9794
844.7	11.84	19.42	A	0.9794
837.9	11.93	2.753	A	0.9794
833.6	12	2.613	A	0.9794
825.7	12.11	4.387	A	0.9794
818.9	12.21	15.67	A	0.9794
810.8	12.33	0.2294	A	0.9794
809.9	12.35	23.69	A	0.9794
804.9	12.42	3.407	A	0.9794
797.5	12.54	3.396	A	0.9794
794.5	12.59	1.378	A	0.9794
792.5	12.62	1.3	A	0.9794
779	12.84	2.283	A	0.9794
772.2	12.95	153.8	A	0.9794
769.6	12.99	15.89	A	0.9794
766.6	13.04	29.61	A	0.9794
765.4	13.06	36.76	A	0.9794
748.4	13.36	23.77	A	0.9794
747.5	13.38	11.27	A	0.9794
745.7	13.41	38.51	A	0.9794
741.1	13.49	38.1	A	0.9794
734	13.62	62.39	A	0.9794
729.5	13.71	3.588	A	0.9794
721.7	13.86	2.557	A	0.9794
717.3	13.94	1.012	A	0.9794
711.4	14.06	0.5725	A	0.9794
695.2	14.38	0.5965	A	0.9794
690.7	14.48	20.44	A	0.9794
685.9	14.58	5.72	A	0.9794
683.5	14.63	11.16	A	0.9794
678.5	14.74	0.7931	A	0.9794
672.1	14.88	5.26	A	0.9794
657.6	15.21	7.688	A	0.9794
637.7	15.68	0.8173	A	0.9794
631.8	15.83	2.58	A	0.9794
629	15.9	3.261	A	0.9794
617.6	16.19	5.834	A	0.9794
611.6	16.35	11.44	A	0.9794
607.7	16.46	0.964	A	0.9794
605.8	16.51	6.298	A	0.9794
604.2	16.55	1.336	A	0.9794
598.3	16.71	1.687	A	0.9794
582.6	17.16	0.4282	A	0.9794
576.7	17.34	1.711	A	0.9794
563.2	17.76	2.301	A	0.9794
551.1	18.15	0.4788	A	0.9794
550	18.18	0.5233	A	0.9794
545.9	18.32	0.1854	A	0.9794
526.8	18.98	0.0761	A	0.9794
502.4	19.9	0.3895	A	0.9794
500.6	19.98	0.7314	A	0.9794
491.4	20.35	6.816	A	0.9794
490.9	20.37	0.0408	A	0.9794
479.2	20.87	2.244	A	0.9794
474.4	21.08	0.1205	A	0.9794
463.6	21.57	4.65	A	0.9794
458.1	21.83	42.25	A	0.9794
447.7	22.34	96.41	A	0.9794
443	22.57	10.91	A	0.9794
427.2	23.41	4.664	A	0.9794
418.9	23.87	29.5	A	0.9794
414.8	24.11	32.06	A	0.9794
408.8	24.46	3.561	A	0.9794
398.1	25.12	1.412	A	0.9794
383.1	26.1	0.8558	A	0.9794
366.8	27.26	29.94	A	0.9794
339.4	29.47	23.68	A	0.9794
335.1	29.84	0.4273	A	0.9794
332.7	30.05	1.169	A	0.9794
311.5	32.1	0.1967	A	0.9794
307.3	32.55	2.212	A	0.9794
301.2	33.2	2.139	A	0.9794
291.9	34.26	0.1755	A	0.9794
279.6	35.77	0.304	A	0.9794
269.1	37.17	0.4928	A	0.9794
243.2	41.13	2.956	A	0.9794
220.9	45.27	0.2677	A	0.9794
186.4	53.65	0.298	A	0.9794
173	57.81	0.3008	A	0.9794
166.2	60.18	0.9737	A	0.9794
147.4	67.83	0.3901	A	0.9794
135.7	73.71	0.0525	A	0.9794
127.2	78.63	0.4548	A	0.9794
120	83.31	0.7874	A	0.9794
110.4	90.6	0.343	A	0.9794
106.1	94.28	0.6259	A	0.9794
72.53	137.9	0.0963	A	0.9794
71.2	140.4	0.084	A	0.9794
62.52	159.9	0.0836	A	0.9794
59.09	169.2	0.3487	A	0.9794
24.57	407	0.0232	A	0.9794
19.9	502.6	0.0102	A	0.9794
12.21	818.9	0.0158	A	0.9794
10.49	953	0.0054	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