NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3131	3.194	9.538	A	0.9597
3124	3.201	30.02	A	0.9597
3122	3.203	38.3	A	0.9597
3111	3.215	5.761	A	0.9597
3101	3.224	135.8	A	0.9597
3100	3.226	87.51	A	0.9597
3098	3.228	55.41	A	0.9597
3096	3.23	149.8	A	0.9597
3093	3.233	4.552	A	0.9597
3091	3.235	10.43	A	0.9597
3090	3.236	6.968	A	0.9597
3087	3.239	7.237	A	0.9597
3085	3.241	3.098	A	0.9597
3082	3.245	25.76	A	0.9597
3081	3.246	13.69	A	0.9597
3078	3.248	23.14	A	0.9597
3076	3.251	7.593	A	0.9597
3072	3.255	2.485	A	0.9597
3069	3.259	21.37	A	0.9597
3066	3.262	9.367	A	0.9597
3063	3.265	66.83	A	0.9597
3060	3.268	53.88	A	0.9597
3060	3.268	89.66	A	0.9597
3059	3.269	60.95	A	0.9597
3056	3.272	69.18	A	0.9597
3046	3.283	8.658	A	0.9597
3044	3.286	6.532	A	0.9597
3044	3.286	22.84	A	0.9597
3042	3.287	51.65	A	0.9597
3040	3.29	20.79	A	0.9597
1611	6.206	3.315	A	0.9691
1609	6.213	0.7474	A	0.9691
1608	6.218	6.771	A	0.9691
1606	6.227	10.38	A	0.9691
1601	6.245	93.1	A	0.9691
1599	6.256	9.611	A	0.9691
1585	6.31	339.1	A	0.9691
1580	6.327	136.1	A	0.9691
1575	6.35	200.3	A	0.9691
1572	6.362	173.1	A	0.9691
1569	6.372	43.03	A	0.9691
1566	6.387	2510	A	0.9691
1557	6.424	2518	A	0.9691
1551	6.45	214	A	0.9691
1547	6.464	42.19	A	0.9691
1544	6.477	205.9	A	0.9691
1528	6.546	12.57	A	0.9691
1517	6.592	143.7	A	0.9691
1511	6.619	37.97	A	0.9691
1508	6.631	42.48	A	0.9691
1497	6.679	52.82	A	0.9691
1487	6.724	8.405	A	0.9691
1482	6.748	96.05	A	0.9691
1480	6.758	393.8	A	0.9691
1469	6.806	34.05	A	0.9691
1468	6.811	79.53	A	0.9691
1455	6.872	108.3	A	0.9691
1455	6.873	316.9	A	0.9691
1447	6.911	104.2	A	0.9691
1445	6.922	183.2	A	0.9691
1439	6.949	19.61	A	0.9691
1438	6.952	289.2	A	0.9691
1433	6.981	563.6	A	0.9691
1429	6.997	85.63	A	0.9691
1416	7.064	367.4	A	0.9691
1410	7.091	171.4	A	0.9691
1396	7.162	51.37	A	0.9691
1373	7.283	80.35	A	0.9691
1370	7.297	24.37	A	0.9691
1366	7.318	170.6	A	0.9691
1357	7.371	418	A	0.9691
1347	7.423	68.04	A	0.9691
1346	7.43	77.44	A	0.9691
1338	7.475	35.81	A	0.9691
1337	7.479	26.37	A	0.9691
1336	7.487	282.6	A	0.9691
1328	7.53	689	A	0.9691
1325	7.548	20.88	A	0.9691
1320	7.574	9.117	A	0.9691
1316	7.598	49.67	A	0.9691
1313	7.615	172.1	A	0.9691
1310	7.635	422.7	A	0.9691
1309	7.641	38.87	A	0.9691
1304	7.668	108.5	A	0.9691
1297	7.711	11	A	0.9691
1293	7.732	1390	A	0.9691
1283	7.796	441.2	A	0.9691
1275	7.84	421.5	A	0.9691
1273	7.856	1083	A	0.9691
1267	7.896	336.1	A	0.9691
1257	7.957	127.1	A	0.9691
1253	7.981	206	A	0.9691
1250	7.998	244.4	A	0.9691
1242	8.053	943.3	A	0.9691
1237	8.082	47.5	A	0.9691
1233	8.113	191	A	0.9691
1229	8.136	451.6	A	0.9691
1224	8.167	323.3	A	0.9691
1220	8.196	313.9	A	0.9691
1206	8.292	121.5	A	0.9691
1194	8.377	1194	A	0.9691
1177	8.496	328.5	A	0.9691
1170	8.549	62.55	A	0.9691
1169	8.556	58.15	A	0.9691
1166	8.58	8.882	A	0.9691
1161	8.611	14.65	A	0.9691
1159	8.627	12.5	A	0.9691
1154	8.668	394.7	A	0.9691
1152	8.683	410	A	0.9691
1143	8.747	47.47	A	0.9691
1124	8.893	0.9809	A	0.9691
1118	8.942	18.38	A	0.9691
1118	8.948	0.0786	A	0.9691
1109	9.016	65.27	A	0.9691
1099	9.102	59.25	A	0.9691
1088	9.189	0.4293	A	0.9691
1074	9.313	57.8	A	0.9794
1068	9.36	14.44	A	0.9794
1067	9.375	27.63	A	0.9794
1063	9.406	0.9539	A	0.9794
1059	9.441	84.31	A	0.9794
1058	9.455	35.76	A	0.9794
1051	9.515	93.66	A	0.9794
1047	9.549	291.9	A	0.9794
1029	9.714	8.168	A	0.9794
998.9	10.01	5.586	A	0.9794
996.9	10.03	17.19	A	0.9794
994.1	10.06	50.2	A	0.9794
992.3	10.08	207.4	A	0.9794
989.2	10.11	6.449	A	0.9794
940.7	10.63	0.0323	A	0.9794
937.2	10.67	0.0192	A	0.9794
936.8	10.68	0.0088	A	0.9794
929.9	10.75	0.0233	A	0.9794
929.7	10.76	0.0584	A	0.9794
918.7	10.88	33.9	A	0.9794
907.5	11.02	0.0561	A	0.9794
906.1	11.04	2.889	A	0.9794
902.4	11.08	0.9069	A	0.9794
898	11.14	0.8175	A	0.9794
885.5	11.29	2.09	A	0.9794
884.7	11.3	0.3655	A	0.9794
881.8	11.34	0.0974	A	0.9794
877.2	11.4	3.288	A	0.9794
865.3	11.56	109.6	A	0.9794
863.4	11.58	0.1114	A	0.9794
855.8	11.69	26.95	A	0.9794
843.7	11.85	1.135	A	0.9794
843.2	11.86	0.1351	A	0.9794
833.5	12	2.702	A	0.9794
833	12	1.225	A	0.9794
825.7	12.11	1.141	A	0.9794
819.4	12.2	6.012	A	0.9794
818.7	12.21	23.97	A	0.9794
810.9	12.33	2.315	A	0.9794
790.2	12.65	4.988	A	0.9794
785.7	12.73	0.7785	A	0.9794
780	12.82	14.5	A	0.9794
779.1	12.84	96.57	A	0.9794
769.6	12.99	2.546	A	0.9794
766.8	13.04	5.115	A	0.9794
765.3	13.07	2.814	A	0.9794
763.2	13.1	1.018	A	0.9794
754	13.26	5.009	A	0.9794
749.5	13.34	9.724	A	0.9794
749	13.35	20.42	A	0.9794
746.9	13.39	49.16	A	0.9794
745.6	13.41	0.0942	A	0.9794
742.5	13.47	16.75	A	0.9794
740.1	13.51	62.1	A	0.9794
732.9	13.64	17.57	A	0.9794
730.7	13.69	0.8598	A	0.9794
726.8	13.76	0.9312	A	0.9794
721	13.87	46.88	A	0.9794
720.6	13.88	13.2	A	0.9794
710.3	14.08	0.3306	A	0.9794
704.4	14.2	9.877	A	0.9794
702.3	14.24	0.6667	A	0.9794
700	14.29	0.5976	A	0.9794
697.8	14.33	0.3068	A	0.9794
693.9	14.41	2.457	A	0.9794
689	14.51	7.961	A	0.9794
684.8	14.6	0.4836	A	0.9794
681.8	14.67	4.093	A	0.9794
667.7	14.98	3.357	A	0.9794
664.4	15.05	8.278	A	0.9794
648.6	15.42	3.438	A	0.9794
644	15.53	1.134	A	0.9794
639.6	15.64	3.008	A	0.9794
636	15.72	0.8325	A	0.9794
628.4	15.91	37.31	A	0.9794
625.8	15.98	2.772	A	0.9794
619.1	16.15	13.09	A	0.9794
616	16.23	1.073	A	0.9794
610.4	16.38	0.4618	A	0.9794
601.9	16.61	3.436	A	0.9794
594.9	16.81	0.2099	A	0.9794
587.7	17.02	1.936	A	0.9794
578.7	17.28	0.4157	A	0.9794
571.1	17.51	5.132	A	0.9794
556.2	17.98	0.2494	A	0.9794
555.8	17.99	0.0314	A	0.9794
553.8	18.06	1.279	A	0.9794
542.6	18.43	14.78	A	0.9794
536.7	18.63	7.665	A	0.9794
533.8	18.73	0.5373	A	0.9794
526.6	18.99	0.3555	A	0.9794
510.8	19.58	9.725	A	0.9794
499	20.04	0.6607	A	0.9794
485.4	20.6	1.912	A	0.9794
484.1	20.66	1.652	A	0.9794
475.2	21.05	0.1734	A	0.9794
471.3	21.22	50.11	A	0.9794
469.9	21.28	2.486	A	0.9794
465.1	21.5	1.523	A	0.9794
456.6	21.9	15.77	A	0.9794
453.2	22.07	3.303	A	0.9794
442	22.63	1.042	A	0.9794
432.7	23.11	10.47	A	0.9794
430.6	23.23	3.828	A	0.9794
423.9	23.59	12.1	A	0.9794
412.9	24.22	0.7451	A	0.9794
410.8	24.34	2.475	A	0.9794
410.6	24.35	0.6357	A	0.9794
407.2	24.56	2.93	A	0.9794
401.3	24.92	7.658	A	0.9794
386.7	25.86	0.7226	A	0.9794
350.6	28.53	0.3548	A	0.9794
328.8	30.42	42.59	A	0.9794
322.3	31.03	1.319	A	0.9794
309.8	32.28	0.081	A	0.9794
303.9	32.9	0.3695	A	0.9794
297.2	33.65	9.075	A	0.9794
292.4	34.2	2.317	A	0.9794
285.7	35	2.997	A	0.9794
282.3	35.42	4.399	A	0.9794
278.8	35.87	0.056	A	0.9794
272.9	36.64	0.0075	A	0.9794
265.9	37.61	1.219	A	0.9794
234	42.74	0.3437	A	0.9794
219.1	45.63	0.9546	A	0.9794
200.5	49.87	0.9704	A	0.9794
187.7	53.27	6.732	A	0.9794
161	62.12	3.316	A	0.9794
156.3	63.99	0.2442	A	0.9794
151.9	65.83	0.126	A	0.9794
144.4	69.26	0.0417	A	0.9794
133.3	75.02	0.0373	A	0.9794
113	88.46	1.038	A	0.9794
104.6	95.65	0.2302	A	0.9794
97.17	102.9	0.1336	A	0.9794
91.6	109.2	0.0754	A	0.9794
74.76	133.8	0.0772	A	0.9794
71.29	140.3	0.0359	A	0.9794
66.86	149.6	0.0568	A	0.9794
58.67	170.5	0.3315	A	0.9794
52.01	192.3	0.1971	A	0.9794
38.01	263.1	0.1135	A	0.9794
32.9	304	0.0319	A	0.9794
27.8	359.7	0.0025	A	0.9794
26.82	372.8	0.023	A	0.9794
15.97	626.3	0.0742	A	0.9794
6.192	1615	0.0083	A	0.9794
3.375	2963	0.01	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