NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3134	3.191	22.02	A	0.9597
3132	3.193	29.01	A	0.9597
3128	3.197	22.31	A	0.9597
3101	3.225	121.7	A	0.9597
3100	3.226	108.7	A	0.9597
3098	3.228	47.12	A	0.9597
3092	3.234	28.41	A	0.9597
3090	3.237	3.863	A	0.9597
3089	3.238	6.49	A	0.9597
3088	3.238	0.1427	A	0.9597
3085	3.242	0.3414	A	0.9597
3084	3.243	52.53	A	0.9597
3082	3.244	19.5	A	0.9597
3079	3.248	7.087	A	0.9597
3078	3.249	10.68	A	0.9597
3069	3.258	1.393	A	0.9597
3067	3.261	5.178	A	0.9597
3060	3.268	63.39	A	0.9597
3059	3.27	58.55	A	0.9597
3058	3.271	45.3	A	0.9597
3057	3.271	134.7	A	0.9597
3043	3.286	3.402	A	0.9597
3042	3.288	18.17	A	0.9597
3042	3.288	6.061	A	0.9597
3041	3.288	74.86	A	0.9597
3041	3.289	34.66	A	0.9597
1609	6.217	4.497	A	0.9691
1608	6.22	0.5838	A	0.9691
1607	6.224	7.572	A	0.9691
1605	6.229	2.812	A	0.9691
1596	6.265	322.5	A	0.9691
1589	6.293	266.1	A	0.9691
1587	6.301	49.92	A	0.9691
1575	6.348	10.65	A	0.9691
1574	6.354	391.8	A	0.9691
1572	6.362	38.26	A	0.9691
1570	6.37	55.99	A	0.9691
1569	6.374	459.5	A	0.9691
1558	6.42	316.1	A	0.9691
1543	6.48	149.1	A	0.9691
1540	6.494	67.08	A	0.9691
1531	6.532	97.04	A	0.9691
1518	6.589	15.99	A	0.9691
1514	6.604	1.357	A	0.9691
1509	6.627	19.79	A	0.9691
1501	6.664	27.61	A	0.9691
1489	6.716	74.56	A	0.9691
1485	6.734	170.5	A	0.9691
1482	6.749	32.57	A	0.9691
1476	6.777	500	A	0.9691
1473	6.791	32.55	A	0.9691
1468	6.813	112.2	A	0.9691
1465	6.824	5.583	A	0.9691
1455	6.874	35.21	A	0.9691
1452	6.889	11.35	A	0.9691
1448	6.904	211	A	0.9691
1437	6.961	119.2	A	0.9691
1427	7.006	13.49	A	0.9691
1418	7.054	126.6	A	0.9691
1413	7.08	22.06	A	0.9691
1401	7.136	19.19	A	0.9691
1393	7.18	12.72	A	0.9691
1387	7.21	7.919	A	0.9691
1377	7.261	5.221	A	0.9691
1372	7.291	60.95	A	0.9691
1370	7.301	24.11	A	0.9691
1363	7.339	24.23	A	0.9691
1356	7.375	44.92	A	0.9691
1354	7.386	65.35	A	0.9691
1347	7.424	6.313	A	0.9691
1343	7.445	6.187	A	0.9691
1335	7.493	120.5	A	0.9691
1334	7.499	123.9	A	0.9691
1329	7.526	42.55	A	0.9691
1324	7.552	141.6	A	0.9691
1318	7.586	201.3	A	0.9691
1313	7.618	385.8	A	0.9691
1309	7.642	203.4	A	0.9691
1305	7.664	198.1	A	0.9691
1299	7.7	190.7	A	0.9691
1296	7.717	119.6	A	0.9691
1287	7.771	32.7	A	0.9691
1282	7.798	153.8	A	0.9691
1274	7.849	239.4	A	0.9691
1270	7.871	39.87	A	0.9691
1269	7.881	432.3	A	0.9691
1257	7.958	3.336	A	0.9691
1254	7.973	58.97	A	0.9691
1248	8.014	60.07	A	0.9691
1243	8.044	62.37	A	0.9691
1240	8.066	6.053	A	0.9691
1226	8.158	434.5	A	0.9691
1221	8.187	237.6	A	0.9691
1206	8.292	4.592	A	0.9691
1200	8.335	26.76	A	0.9691
1194	8.375	26.86	A	0.9691
1180	8.473	182.2	A	0.9691
1175	8.508	1065	A	0.9691
1167	8.569	139	A	0.9691
1165	8.587	20.55	A	0.9691
1162	8.605	263.9	A	0.9691
1159	8.626	321.4	A	0.9691
1151	8.686	194.8	A	0.9691
1141	8.766	110.6	A	0.9691
1135	8.808	8.054	A	0.9691
1126	8.883	6.564	A	0.9691
1124	8.896	80.41	A	0.9691
1108	9.025	107.3	A	0.9691
1096	9.123	22.55	A	0.9691
1089	9.187	35.64	A	0.9691
1079	9.272	37.35	A	0.9691
1077	9.289	20.44	A	0.9794
1068	9.36	47.52	A	0.9794
1063	9.409	9.336	A	0.9794
1061	9.425	20.59	A	0.9794
1056	9.467	30.99	A	0.9794
1048	9.541	217.1	A	0.9794
1040	9.613	64.48	A	0.9794
1039	9.62	19.22	A	0.9794
998.3	10.02	18.76	A	0.9794
996.7	10.03	9.576	A	0.9794
987.6	10.13	3.168	A	0.9794
934.1	10.71	0.0229	A	0.9794
933	10.72	0.0227	A	0.9794
932.7	10.72	0.0024	A	0.9794
931.8	10.73	30.74	A	0.9794
930.1	10.75	0.0398	A	0.9794
920	10.87	12.25	A	0.9794
914.7	10.93	0.5028	A	0.9794
910.1	10.99	101.1	A	0.9794
901.3	11.1	0.0752	A	0.9794
898.1	11.13	2.561	A	0.9794
895.3	11.17	1.327	A	0.9794
893.9	11.19	1.168	A	0.9794
877.6	11.39	25.96	A	0.9794
873.1	11.45	0.3965	A	0.9794
862.7	11.59	0.3996	A	0.9794
859.5	11.63	1.093	A	0.9794
840.8	11.89	1.351	A	0.9794
834.1	11.99	1.286	A	0.9794
833.1	12	1.266	A	0.9794
832.2	12.02	0.7767	A	0.9794
829.1	12.06	0.1595	A	0.9794
818.4	12.22	3.334	A	0.9794
803.8	12.44	13.85	A	0.9794
797.8	12.53	13.31	A	0.9794
792.2	12.62	0.8025	A	0.9794
788.9	12.68	2.357	A	0.9794
786.3	12.72	4.997	A	0.9794
777.9	12.86	5.741	A	0.9794
774.7	12.91	3.102	A	0.9794
773.7	12.93	1.6	A	0.9794
768.6	13.01	76.33	A	0.9794
762.1	13.12	6.899	A	0.9794
757.1	13.21	47.34	A	0.9794
746.9	13.39	14.03	A	0.9794
744.7	13.43	13.12	A	0.9794
742.9	13.46	2.197	A	0.9794
741.4	13.49	82.02	A	0.9794
738.1	13.55	0.1693	A	0.9794
734.5	13.61	10.81	A	0.9794
727.5	13.75	4.927	A	0.9794
722.6	13.84	4.03	A	0.9794
715.6	13.97	4.799	A	0.9794
714.4	14	2.839	A	0.9794
705.2	14.18	1.586	A	0.9794
700.4	14.28	0.4226	A	0.9794
700.1	14.28	0.6877	A	0.9794
695.4	14.38	1.69	A	0.9794
684.2	14.62	2.762	A	0.9794
682.1	14.66	1.731	A	0.9794
674.3	14.83	6.335	A	0.9794
671	14.9	0.1432	A	0.9794
665.4	15.03	5.853	A	0.9794
664.5	15.05	0.7758	A	0.9794
660.3	15.14	3.842	A	0.9794
648.6	15.42	0.8691	A	0.9794
648	15.43	2.221	A	0.9794
646.8	15.46	0.9756	A	0.9794
631.8	15.83	5.328	A	0.9794
625.8	15.98	0.0273	A	0.9794
618.1	16.18	1.779	A	0.9794
614.6	16.27	0.1846	A	0.9794
612	16.34	17.57	A	0.9794
607.2	16.47	3.612	A	0.9794
604.9	16.53	0.0822	A	0.9794
600.9	16.64	1.367	A	0.9794
591.2	16.91	1.884	A	0.9794
586.6	17.05	0.9088	A	0.9794
577.2	17.33	0.0558	A	0.9794
571.1	17.51	1.069	A	0.9794
568.4	17.59	1.9	A	0.9794
563.1	17.76	1.602	A	0.9794
559.2	17.88	9.278	A	0.9794
546.3	18.31	0.1161	A	0.9794
543.7	18.39	1.079	A	0.9794
535.4	18.68	0.0589	A	0.9794
528.6	18.92	16.13	A	0.9794
508.3	19.67	10.92	A	0.9794
505.4	19.79	0.2336	A	0.9794
502.2	19.91	0.872	A	0.9794
492.1	20.32	0.2887	A	0.9794
489	20.45	2.473	A	0.9794
485.8	20.58	0.6911	A	0.9794
470.7	21.25	0.8423	A	0.9794
462.4	21.63	2.596	A	0.9794
460.9	21.7	21.7	A	0.9794
457.7	21.85	1.214	A	0.9794
454.2	22.02	1.907	A	0.9794
443.3	22.56	2.655	A	0.9794
439.9	22.73	14.78	A	0.9794
438.6	22.8	5.911	A	0.9794
415.4	24.08	21.49	A	0.9794
399.3	25.05	12.22	A	0.9794
393	25.45	1.119	A	0.9794
385.2	25.96	0.5937	A	0.9794
364.4	27.44	8.318	A	0.9794
354.5	28.21	0.5257	A	0.9794
343	29.15	1.63	A	0.9794
337	29.68	0.3327	A	0.9794
316.3	31.62	0.0261	A	0.9794
307.2	32.55	0.1867	A	0.9794
305.4	32.75	0.1879	A	0.9794
301.6	33.16	1.637	A	0.9794
299	33.45	0.047	A	0.9794
283.3	35.3	5.853	A	0.9794
280.2	35.69	13.33	A	0.9794
261.8	38.2	0.111	A	0.9794
250.7	39.89	6.89	A	0.9794
237.5	42.11	0.4051	A	0.9794
215.4	46.42	8.324	A	0.9794
212.7	47.02	7.617	A	0.9794
188.7	52.99	0.3148	A	0.9794
178.7	55.95	0.0981	A	0.9794
167.8	59.58	0.0262	A	0.9794
155.3	64.39	0.1888	A	0.9794
155.1	64.46	1.286	A	0.9794
141.6	70.64	0.1167	A	0.9794
127	78.76	0.0733	A	0.9794
120.3	83.1	0.7765	A	0.9794
97.01	103.1	0.6669	A	0.9794
94.3	106	0.0242	A	0.9794
76.31	131	0.034	A	0.9794
71.14	140.6	0.1082	A	0.9794
69.26	144.4	0.0287	A	0.9794
59.77	167.3	0.0034	A	0.9794
47.96	208.5	0.0941	A	0.9794
45.57	219.4	0.1718	A	0.9794
22.43	445.9	0.048	A	0.9794
19.91	502.4	0.0093	A	0.9794
8.636	1158	0.0074	A	0.9794
5.153	1941	0.0121	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