NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3124	3.201	12.15	A	0.9597
3121	3.204	32.97	A	0.9597
3101	3.225	64.22	A	0.9597
3100	3.226	84.92	A	0.9597
3097	3.228	65.49	A	0.9597
3095	3.231	135.1	A	0.9597
3093	3.233	22.17	A	0.9597
3090	3.236	12.34	A	0.9597
3088	3.238	7.703	A	0.9597
3081	3.246	9.29	A	0.9597
3081	3.246	13.86	A	0.9597
3078	3.249	9.04	A	0.9597
3077	3.25	2.066	A	0.9597
3075	3.252	7.579	A	0.9597
3065	3.263	0.9395	A	0.9597
3063	3.265	6.368	A	0.9597
3061	3.267	70.8	A	0.9597
3057	3.271	60.44	A	0.9597
3055	3.274	97.35	A	0.9597
3044	3.286	6.1	A	0.9597
3041	3.288	23.64	A	0.9597
3038	3.291	57.23	A	0.9597
3038	3.292	20.02	A	0.9597
3034	3.296	82.87	A	0.9597
1611	6.207	5.95	A	0.9691
1608	6.218	0.2215	A	0.9691
1604	6.236	1.212	A	0.9691
1599	6.253	97.33	A	0.9691
1594	6.275	3.093	A	0.9691
1590	6.29	709.4	A	0.9691
1572	6.36	77.64	A	0.9691
1571	6.365	1236	A	0.9691
1562	6.402	179.2	A	0.9691
1556	6.425	296.6	A	0.9691
1551	6.448	69.44	A	0.9691
1541	6.488	480.1	A	0.9691
1531	6.532	314.3	A	0.9691
1518	6.588	417.6	A	0.9691
1516	6.596	21.86	A	0.9691
1500	6.668	47.1	A	0.9691
1496	6.685	89.93	A	0.9691
1493	6.699	61.02	A	0.9691
1480	6.756	328.4	A	0.9691
1475	6.781	24.92	A	0.9691
1474	6.782	15.02	A	0.9691
1460	6.849	8.367	A	0.9691
1450	6.895	34.18	A	0.9691
1447	6.913	312.9	A	0.9691
1435	6.969	163.2	A	0.9691
1433	6.98	416.4	A	0.9691
1430	6.991	7.594	A	0.9691
1415	7.067	0.3872	A	0.9691
1404	7.123	126	A	0.9691
1388	7.204	124.1	A	0.9691
1372	7.291	3.678	A	0.9691
1357	7.368	89.8	A	0.9691
1353	7.393	109.3	A	0.9691
1349	7.413	1.614	A	0.9691
1340	7.462	64.99	A	0.9691
1331	7.515	311.3	A	0.9691
1330	7.518	38.24	A	0.9691
1327	7.535	437.6	A	0.9691
1322	7.565	184	A	0.9691
1317	7.593	75.97	A	0.9691
1307	7.649	108.9	A	0.9691
1305	7.661	22.81	A	0.9691
1297	7.709	70.11	A	0.9691
1292	7.741	885.1	A	0.9691
1289	7.758	3.761	A	0.9691
1281	7.804	209.8	A	0.9691
1268	7.884	588.8	A	0.9691
1264	7.912	611.1	A	0.9691
1252	7.986	19.38	A	0.9691
1242	8.051	103.7	A	0.9691
1239	8.074	123.9	A	0.9691
1237	8.083	118.2	A	0.9691
1231	8.123	19.81	A	0.9691
1230	8.128	69.49	A	0.9691
1214	8.234	1344	A	0.9691
1209	8.273	406	A	0.9691
1203	8.315	1805	A	0.9691
1188	8.419	160.6	A	0.9691
1169	8.554	90.39	A	0.9691
1167	8.569	60.71	A	0.9691
1160	8.619	25.73	A	0.9691
1157	8.644	114.9	A	0.9691
1155	8.655	66.88	A	0.9691
1132	8.836	11.59	A	0.9691
1124	8.893	16.8	A	0.9691
1107	9.032	39.32	A	0.9691
1106	9.042	26.92	A	0.9691
1099	9.096	17.08	A	0.9691
1087	9.196	8.997	A	0.9691
1087	9.2	45.9	A	0.9794
1070	9.342	52.4	A	0.9794
1066	9.382	4.402	A	0.9794
1060	9.431	19.3	A	0.9794
1058	9.448	117.2	A	0.9794
1044	9.575	120.3	A	0.9794
1031	9.695	62.58	A	0.9794
995.1	10.05	124.3	A	0.9794
993.5	10.07	12.62	A	0.9794
990.4	10.1	44.4	A	0.9794
988.2	10.12	35.53	A	0.9794
938.3	10.66	0.0235	A	0.9794
930.8	10.74	0.0305	A	0.9794
928	10.78	0.0039	A	0.9794
920.7	10.86	4.63	A	0.9794
910.5	10.98	0.1241	A	0.9794
908.4	11.01	0.5735	A	0.9794
904.8	11.05	2.298	A	0.9794
892.3	11.21	0.7101	A	0.9794
881.7	11.34	0.1548	A	0.9794
873.1	11.45	0.3988	A	0.9794
867.6	11.53	109.8	A	0.9794
866.4	11.54	11.98	A	0.9794
848.5	11.79	54.07	A	0.9794
843	11.86	1.069	A	0.9794
838	11.93	3.573	A	0.9794
830.3	12.04	0.8162	A	0.9794
828	12.08	0.583	A	0.9794
826.9	12.09	8.354	A	0.9794
808.3	12.37	3.037	A	0.9794
793.3	12.61	2.819	A	0.9794
792	12.63	8.203	A	0.9794
790.7	12.65	23.53	A	0.9794
781.3	12.8	9.995	A	0.9794
777.4	12.86	0.556	A	0.9794
769.5	13	4.956	A	0.9794
768.4	13.01	14.33	A	0.9794
759.4	13.17	12.55	A	0.9794
756.6	13.22	31.51	A	0.9794
750.4	13.33	11.49	A	0.9794
748	13.37	14.38	A	0.9794
744.3	13.43	42.26	A	0.9794
740	13.51	50.43	A	0.9794
735.3	13.6	2.728	A	0.9794
730	13.7	6.116	A	0.9794
729.4	13.71	25.04	A	0.9794
720.3	13.88	0.2997	A	0.9794
709.9	14.09	4.789	A	0.9794
707.8	14.13	14.68	A	0.9794
704.5	14.19	6.206	A	0.9794
695.6	14.38	5.269	A	0.9794
685.5	14.59	9.113	A	0.9794
680.6	14.69	7.034	A	0.9794
677.2	14.77	0.7641	A	0.9794
672.2	14.88	3.441	A	0.9794
663.2	15.08	0.1287	A	0.9794
637.7	15.68	8.675	A	0.9794
627.4	15.94	1.1	A	0.9794
624.5	16.01	0.7556	A	0.9794
620.4	16.12	13.6	A	0.9794
618.5	16.17	2.27	A	0.9794
615.4	16.25	0.2242	A	0.9794
609.1	16.42	19.75	A	0.9794
608.2	16.44	0.3137	A	0.9794
604.1	16.55	17.54	A	0.9794
568.8	17.58	0.2113	A	0.9794
563.2	17.76	11.18	A	0.9794
559.6	17.87	1.054	A	0.9794
556.8	17.96	0.1362	A	0.9794
545.1	18.34	0.9959	A	0.9794
538.1	18.58	1.3	A	0.9794
530.4	18.85	0.0118	A	0.9794
519.4	19.25	0.021	A	0.9794
511.6	19.55	0.0715	A	0.9794
493.5	20.26	2.272	A	0.9794
487	20.53	2.565	A	0.9794
480.8	20.8	1.388	A	0.9794
469.5	21.3	19.76	A	0.9794
465.2	21.49	6.284	A	0.9794
450	22.22	0.1387	A	0.9794
440.9	22.68	3.235	A	0.9794
434.4	23.02	0.7346	A	0.9794
430.9	23.2	0.9279	A	0.9794
419.6	23.83	5.881	A	0.9794
417.5	23.95	51.69	A	0.9794
407.2	24.56	1.597	A	0.9794
402.1	24.87	0.8009	A	0.9794
398.7	25.08	5.885	A	0.9794
379.1	26.38	1.126	A	0.9794
333.3	30	0.2205	A	0.9794
322.3	31.03	3.548	A	0.9794
317	31.54	0.0794	A	0.9794
310.2	32.24	0.3714	A	0.9794
298.8	33.46	0.6208	A	0.9794
292.8	34.16	8.413	A	0.9794
285.6	35.02	3.655	A	0.9794
272	36.76	1.598	A	0.9794
269.6	37.09	3.999	A	0.9794
241	41.49	0.1982	A	0.9794
231.9	43.12	1.686	A	0.9794
201.4	49.66	0.3666	A	0.9794
157.7	63.42	0.3615	A	0.9794
154.4	64.77	3.888	A	0.9794
148.5	67.33	0.3387	A	0.9794
138.2	72.34	0.1041	A	0.9794
127.7	78.31	0.041	A	0.9794
122.6	81.58	0.857	A	0.9794
100.6	99.45	0.1971	A	0.9794
72.53	137.9	0.3686	A	0.9794
68.58	145.8	0.0802	A	0.9794
67.62	147.9	0.073	A	0.9794
65.03	153.8	0.1217	A	0.9794
43.44	230.2	0.0136	A	0.9794
28.14	355.4	0.0162	A	0.9794
18.29	546.6	0.0015	A	0.9794
9.808	1020	0.0402	A	0.9794
7.495	1334	0.0062	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