NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3157	3.168	13.82	A	0.9597
3149	3.175	18.41	A	0.9597
3145	3.18	18.92	A	0.9597
3129	3.195	12.75	A	0.9597
3123	3.202	47.09	A	0.9597
3120	3.206	24.25	A	0.9597
3119	3.207	73.34	A	0.9597
3114	3.211	1.343	A	0.9597
3113	3.213	4.4	A	0.9597
3106	3.22	0.7845	A	0.9597
3104	3.221	0.4135	A	0.9597
3102	3.224	0.9047	A	0.9597
3100	3.225	11.61	A	0.9597
3100	3.226	10.59	A	0.9597
3098	3.228	14.18	A	0.9597
3097	3.229	3.992	A	0.9597
3094	3.233	12.32	A	0.9597
3084	3.242	13.35	A	0.9597
3084	3.242	39.57	A	0.9597
3084	3.243	14.18	A	0.9597
3082	3.245	17.45	A	0.9597
3081	3.246	6.605	A	0.9597
3078	3.248	9.819	A	0.9597
3072	3.255	0.0782	A	0.9597
3072	3.255	0.034	A	0.9597
3070	3.257	0.081	A	0.9597
1614	6.196	1.107	A	0.9691
1611	6.207	18.87	A	0.9691
1605	6.23	149.3	A	0.9691
1598	6.258	20.91	A	0.9691
1597	6.261	226.8	A	0.9691
1595	6.271	387	A	0.9691
1584	6.313	104	A	0.9691
1579	6.332	430.9	A	0.9691
1576	6.345	117.4	A	0.9691
1576	6.346	338.5	A	0.9691
1572	6.362	31.28	A	0.9691
1566	6.387	371.3	A	0.9691
1557	6.422	407.7	A	0.9691
1550	6.453	26.84	A	0.9691
1531	6.531	30.05	A	0.9691
1526	6.553	2.729	A	0.9691
1512	6.614	682.9	A	0.9691
1503	6.653	47.19	A	0.9691
1499	6.67	32.01	A	0.9691
1498	6.676	22.76	A	0.9691
1486	6.728	66.62	A	0.9691
1485	6.736	17.02	A	0.9691
1476	6.776	39.68	A	0.9691
1472	6.792	10.7	A	0.9691
1469	6.808	218.6	A	0.9691
1456	6.868	0.5386	A	0.9691
1453	6.883	260.5	A	0.9691
1447	6.91	26.19	A	0.9691
1442	6.937	214.3	A	0.9691
1435	6.969	29.1	A	0.9691
1425	7.019	97.51	A	0.9691
1412	7.083	34.93	A	0.9691
1406	7.111	53.52	A	0.9691
1395	7.169	179.5	A	0.9691
1379	7.252	18.3	A	0.9691
1367	7.314	67.42	A	0.9691
1364	7.329	67.51	A	0.9691
1358	7.366	321.4	A	0.9691
1351	7.4	19.47	A	0.9691
1347	7.423	52.75	A	0.9691
1343	7.445	39.86	A	0.9691
1339	7.469	14.45	A	0.9691
1329	7.523	314.7	A	0.9691
1328	7.529	14.56	A	0.9691
1325	7.545	119.5	A	0.9691
1325	7.549	71.03	A	0.9691
1322	7.567	193.1	A	0.9691
1317	7.592	204.2	A	0.9691
1304	7.67	12.89	A	0.9691
1300	7.694	303.3	A	0.9691
1294	7.73	834.5	A	0.9691
1283	7.795	717.2	A	0.9691
1278	7.827	16.29	A	0.9691
1272	7.863	7.473	A	0.9691
1264	7.913	16.62	A	0.9691
1259	7.941	48.54	A	0.9691
1247	8.019	356.4	A	0.9691
1245	8.034	339.3	A	0.9691
1242	8.052	59.33	A	0.9691
1238	8.077	217.2	A	0.9691
1236	8.089	109.5	A	0.9691
1221	8.191	110.2	A	0.9691
1213	8.241	13.73	A	0.9691
1206	8.29	486.8	A	0.9691
1194	8.377	2.912	A	0.9691
1182	8.461	18.88	A	0.9691
1180	8.476	48.37	A	0.9691
1176	8.502	2.945	A	0.9691
1170	8.546	1.308	A	0.9691
1167	8.567	44.84	A	0.9691
1147	8.721	50.78	A	0.9691
1133	8.825	10.72	A	0.9691
1120	8.928	22.73	A	0.9691
1113	8.982	147.6	A	0.9691
1108	9.026	0.6337	A	0.9691
1107	9.03	0.9368	A	0.9691
1107	9.036	0.4375	A	0.9691
1086	9.21	0.8676	A	0.9794
1083	9.233	0.1897	A	0.9691
1083	9.233	1.59	A	0.9794
1075	9.299	18.37	A	0.9794
1070	9.344	0.2339	A	0.9794
1064	9.399	7.804	A	0.9794
1043	9.589	5.633	A	0.9794
1034	9.669	0.3285	A	0.9794
1001	9.987	5.058	A	0.9794
1001	9.995	43.32	A	0.9794
996.3	10.04	52.74	A	0.9794
989.7	10.1	10.11	A	0.9794
974.9	10.26	0.0656	A	0.9794
974.3	10.26	0.0543	A	0.9794
968.3	10.33	0.0118	A	0.9794
965.6	10.36	0.0496	A	0.9794
958.7	10.43	0.1464	A	0.9794
958.3	10.43	0.0926	A	0.9794
931.4	10.74	0.8965	A	0.9794
930.2	10.75	27.33	A	0.9794
928.1	10.77	0.2221	A	0.9794
927.1	10.79	0.4684	A	0.9794
919	10.88	0.0039	A	0.9794
893.1	11.2	0.0822	A	0.9794
892.2	11.21	0.0671	A	0.9794
885.2	11.3	40.11	A	0.9794
879	11.38	0.1401	A	0.9794
858.6	11.65	58.57	A	0.9794
856.7	11.67	0.0868	A	0.9794
855.6	11.69	2.427	A	0.9794
854.2	11.71	2.316	A	0.9794
844.1	11.85	6.16	A	0.9794
836.7	11.95	0.9181	A	0.9794
835.7	11.97	93.78	A	0.9794
820.5	12.19	14.82	A	0.9794
816.7	12.24	38.51	A	0.9794
802.7	12.46	10.91	A	0.9794
802.4	12.46	14.62	A	0.9794
798.1	12.53	0.4414	A	0.9794
793.5	12.6	6.346	A	0.9794
784.6	12.74	64.58	A	0.9794
778.6	12.84	13.71	A	0.9794
763.4	13.1	4.825	A	0.9794
762.2	13.12	6.529	A	0.9794
757.2	13.21	64.25	A	0.9794
756.2	13.22	44.37	A	0.9794
751.5	13.31	41	A	0.9794
744.2	13.44	17.48	A	0.9794
731.9	13.66	1.529	A	0.9794
730.5	13.69	4.618	A	0.9794
727.2	13.75	0.3175	A	0.9794
715.8	13.97	26.65	A	0.9794
713.6	14.01	0.0751	A	0.9794
711.7	14.05	6.831	A	0.9794
707.5	14.13	25.49	A	0.9794
706.2	14.16	28.4	A	0.9794
699.5	14.3	1.863	A	0.9794
694.3	14.4	19.55	A	0.9794
687.8	14.54	2.401	A	0.9794
679.5	14.72	0.5609	A	0.9794
670.1	14.92	19.43	A	0.9794
659.7	15.16	0.034	A	0.9794
659	15.17	0.0623	A	0.9794
646.1	15.48	3.779	A	0.9794
639.8	15.63	0.1363	A	0.9794
625.1	16	25.83	A	0.9794
619.4	16.14	0.9139	A	0.9794
618.6	16.16	1.105	A	0.9794
616.1	16.23	5.2	A	0.9794
615.2	16.25	0.2263	A	0.9794
604.3	16.55	1.33	A	0.9794
592.3	16.88	1.74	A	0.9794
585.3	17.08	2.475	A	0.9794
583.4	17.14	14.2	A	0.9794
551.2	18.14	3.946	A	0.9794
549.1	18.21	0.9025	A	0.9794
543.2	18.41	0.3755	A	0.9794
543.1	18.41	5.71	A	0.9794
540	18.52	2.333	A	0.9794
534.4	18.71	0.3902	A	0.9794
533.5	18.74	0.5404	A	0.9794
525.6	19.03	0.65	A	0.9794
512.8	19.5	5.836	A	0.9794
502.3	19.91	0.0529	A	0.9794
496.4	20.14	6.162	A	0.9794
474	21.1	0.571	A	0.9794
468.8	21.33	3.118	A	0.9794
458.9	21.79	5.039	A	0.9794
447.3	22.35	0.1951	A	0.9794
445.3	22.46	0.2523	A	0.9794
434.9	22.99	8.442	A	0.9794
432.4	23.13	2.56	A	0.9794
430.7	23.22	1.881	A	0.9794
426	23.48	4.256	A	0.9794
408.6	24.47	1.751	A	0.9794
404.3	24.73	4.105	A	0.9794
400.3	24.98	0.4115	A	0.9794
392.6	25.47	0.9356	A	0.9794
364.8	27.41	0.581	A	0.9794
342.6	29.19	7.786	A	0.9794
336.6	29.71	0.0549	A	0.9794
328.9	30.4	38.72	A	0.9794
322.1	31.05	22.21	A	0.9794
318.6	31.38	1.781	A	0.9794
295.9	33.8	1.314	A	0.9794
285.5	35.03	0.6022	A	0.9794
274.1	36.49	0.0955	A	0.9794
271.1	36.89	17.65	A	0.9794
263.9	37.89	0.3384	A	0.9794
255.1	39.2	8.357	A	0.9794
230.2	43.44	1.69	A	0.9794
215.2	46.47	5.692	A	0.9794
198	50.5	0.4001	A	0.9794
169.5	59.01	0.1194	A	0.9794
154.5	64.73	3.593	A	0.9794
146.5	68.27	0.6728	A	0.9794
136.2	73.41	0.6579	A	0.9794
127.6	78.37	1.271	A	0.9794
124.1	80.55	0.1536	A	0.9794
119.6	83.61	0.168	A	0.9794
109.8	91.11	0.5863	A	0.9794
75.03	133.3	2.052	A	0.9794
71.65	139.6	0.3536	A	0.9794
67.53	148.1	0.0849	A	0.9794
62.05	161.2	0.1602	A	0.9794
52.46	190.6	0.4409	A	0.9794
37.63	265.7	0.0179	A	0.9794
24.45	409.1	0.0734	A	0.9794
11.84	844.6	0.0028	A	0.9794
7.491	1335	0.0037	A	0.9794
6.214	1609	0.0164	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