NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3128	3.197	44.24	A	0.9597
3124	3.201	35.38	A	0.9597
3121	3.204	18.8	A	0.9597
3119	3.206	31.38	A	0.9597
3104	3.222	84.33	A	0.9597
3099	3.227	161.8	A	0.9597
3098	3.228	209.8	A	0.9597
3097	3.229	25.65	A	0.9597
3093	3.234	5.094	A	0.9597
3091	3.235	0.9585	A	0.9597
3091	3.236	9.116	A	0.9597
3089	3.237	14.14	A	0.9597
3085	3.241	19.92	A	0.9597
3083	3.244	5.093	A	0.9597
3083	3.244	11.25	A	0.9597
3081	3.245	4.109	A	0.9597
3081	3.246	4.182	A	0.9597
3079	3.248	2.09	A	0.9597
3076	3.251	26.85	A	0.9597
3067	3.261	5.969	A	0.9597
3064	3.263	135.7	A	0.9597
3062	3.266	61.28	A	0.9597
3057	3.271	102.9	A	0.9597
3048	3.281	5.023	A	0.9597
3047	3.282	42.3	A	0.9597
3047	3.282	15.57	A	0.9597
3044	3.285	125.6	A	0.9597
3042	3.288	104.4	A	0.9597
3040	3.289	31.43	A	0.9597
3039	3.291	96.96	A	0.9597
1612	6.204	8.407	A	0.9691
1606	6.228	4.273	A	0.9691
1604	6.233	276.4	A	0.9691
1597	6.262	28.07	A	0.9691
1595	6.27	744	A	0.9691
1586	6.305	761.5	A	0.9691
1581	6.327	1828	A	0.9691
1574	6.355	226.5	A	0.9691
1572	6.362	472.5	A	0.9691
1571	6.366	191.2	A	0.9691
1567	6.38	552.2	A	0.9691
1565	6.389	1157	A	0.9691
1562	6.402	1.76	A	0.9691
1556	6.426	1328	A	0.9691
1539	6.496	425.5	A	0.9691
1531	6.532	112.4	A	0.9691
1525	6.556	128	A	0.9691
1508	6.633	614.9	A	0.9691
1498	6.677	643.1	A	0.9691
1496	6.682	91.24	A	0.9691
1493	6.696	46.02	A	0.9691
1486	6.732	430.4	A	0.9691
1480	6.757	6.59	A	0.9691
1477	6.77	318.4	A	0.9691
1473	6.791	101.9	A	0.9691
1466	6.819	84.25	A	0.9691
1466	6.822	21.76	A	0.9691
1460	6.848	319	A	0.9691
1450	6.897	85.5	A	0.9691
1447	6.909	189.5	A	0.9691
1446	6.917	12.27	A	0.9691
1433	6.98	745.9	A	0.9691
1427	7.008	490.5	A	0.9691
1424	7.024	647.2	A	0.9691
1408	7.104	1011	A	0.9691
1393	7.177	66.13	A	0.9691
1389	7.198	110.6	A	0.9691
1383	7.229	34.87	A	0.9691
1367	7.317	204	A	0.9691
1358	7.362	261.3	A	0.9691
1351	7.4	10.43	A	0.9691
1345	7.434	18.43	A	0.9691
1342	7.452	186.1	A	0.9691
1341	7.458	59.86	A	0.9691
1336	7.483	12.08	A	0.9691
1330	7.516	764.7	A	0.9691
1326	7.542	24.19	A	0.9691
1323	7.56	224.8	A	0.9691
1313	7.616	1243	A	0.9691
1309	7.638	1074	A	0.9691
1307	7.65	398	A	0.9691
1306	7.655	211.7	A	0.9691
1298	7.707	155.9	A	0.9691
1296	7.715	3.413	A	0.9691
1292	7.742	511.9	A	0.9691
1283	7.795	327.6	A	0.9691
1278	7.822	699.8	A	0.9691
1274	7.851	1439	A	0.9691
1264	7.912	23.66	A	0.9691
1258	7.947	358.9	A	0.9691
1254	7.973	67.33	A	0.9691
1246	8.029	315.3	A	0.9691
1242	8.054	1089	A	0.9691
1238	8.075	2.046	A	0.9691
1235	8.096	3.901	A	0.9691
1234	8.106	99.52	A	0.9691
1224	8.171	3165	A	0.9691
1213	8.242	515.2	A	0.9691
1204	8.305	3029	A	0.9691
1201	8.326	1174	A	0.9691
1188	8.418	217.6	A	0.9691
1182	8.459	202.8	A	0.9691
1181	8.469	6.765	A	0.9691
1172	8.535	52.23	A	0.9691
1164	8.594	146.3	A	0.9691
1162	8.603	139.4	A	0.9691
1152	8.681	14.73	A	0.9691
1142	8.758	204.5	A	0.9691
1138	8.784	1407	A	0.9691
1121	8.917	681.1	A	0.9691
1116	8.957	27.38	A	0.9691
1113	8.983	20.08	A	0.9691
1105	9.051	256.1	A	0.9691
1103	9.067	3.107	A	0.9691
1098	9.103	7.077	A	0.9691
1097	9.12	16.27	A	0.9691
1088	9.188	29.74	A	0.9691
1078	9.277	460.6	A	0.9691
1076	9.298	14.53	A	0.9794
1071	9.339	86.43	A	0.9794
1066	9.384	2.006	A	0.9794
1061	9.428	14.42	A	0.9794
1058	9.455	479.9	A	0.9794
1047	9.549	7.562	A	0.9794
1023	9.777	5.405	A	0.9794
1000	9.996	134.4	A	0.9794
997	10.03	45.59	A	0.9794
992.4	10.08	81.96	A	0.9794
988.4	10.12	33.08	A	0.9794
968.2	10.33	357.9	A	0.9794
943.3	10.6	0.9264	A	0.9794
942.1	10.61	318.5	A	0.9794
938.6	10.65	0.4027	A	0.9794
930.1	10.75	0.1231	A	0.9794
923.9	10.82	1.582	A	0.9794
919	10.88	0.6725	A	0.9794
914.8	10.93	8.298	A	0.9794
909.2	11	1.84	A	0.9794
908.6	11.01	3.228	A	0.9794
894.2	11.18	0.6069	A	0.9794
889.9	11.24	0.4149	A	0.9794
879.6	11.37	1.671	A	0.9794
869	11.51	0.7109	A	0.9794
859.3	11.64	2.202	A	0.9794
855.3	11.69	10.78	A	0.9794
850.3	11.76	2.374	A	0.9794
846.6	11.81	2.454	A	0.9794
845.6	11.83	6.68	A	0.9794
840.8	11.89	2.674	A	0.9794
838.3	11.93	31.63	A	0.9794
837.5	11.94	23.45	A	0.9794
830.6	12.04	8.671	A	0.9794
826	12.11	6.646	A	0.9794
819.3	12.21	43.81	A	0.9794
817.6	12.23	1.141	A	0.9794
814.2	12.28	6.747	A	0.9794
806.3	12.4	5.128	A	0.9794
796.7	12.55	1.938	A	0.9794
790.9	12.64	3.172	A	0.9794
788.8	12.68	53.01	A	0.9794
783.6	12.76	0.1926	A	0.9794
780.9	12.81	20.47	A	0.9794
769.8	12.99	75.37	A	0.9794
769.5	13	5.496	A	0.9794
765.4	13.07	117.6	A	0.9794
764.6	13.08	9.943	A	0.9794
751.4	13.31	15.81	A	0.9794
750.3	13.33	15.9	A	0.9794
749.8	13.34	8.208	A	0.9794
747.3	13.38	58.26	A	0.9794
737	13.57	67.72	A	0.9794
732.8	13.65	1.218	A	0.9794
731.4	13.67	7.571	A	0.9794
722.9	13.83	0.7625	A	0.9794
719.7	13.9	0.6408	A	0.9794
715.7	13.97	2.765	A	0.9794
711.4	14.06	13.28	A	0.9794
709.9	14.09	45.58	A	0.9794
701	14.27	5.656	A	0.9794
696.7	14.35	2.086	A	0.9794
693.3	14.42	49.66	A	0.9794
685.8	14.58	14	A	0.9794
681.7	14.67	1.857	A	0.9794
680.7	14.69	24.06	A	0.9794
670.8	14.91	2.862	A	0.9794
658.7	15.18	15.32	A	0.9794
657.6	15.21	1.133	A	0.9794
653.7	15.3	2.371	A	0.9794
634.3	15.77	167.9	A	0.9794
630.7	15.85	4.995	A	0.9794
624	16.03	9.763	A	0.9794
619.4	16.15	34.02	A	0.9794
616.7	16.22	0.1791	A	0.9794
611.6	16.35	7.065	A	0.9794
610.2	16.39	0.2289	A	0.9794
606.1	16.5	2.79	A	0.9794
600.8	16.64	4.415	A	0.9794
596.7	16.76	19.73	A	0.9794
579.3	17.26	1.933	A	0.9794
559.5	17.87	4.25	A	0.9794
556.2	17.98	7.555	A	0.9794
551.4	18.14	0.116	A	0.9794
549	18.22	23.92	A	0.9794
544.8	18.36	0.6391	A	0.9794
542.3	18.44	9.081	A	0.9794
528.2	18.93	0.257	A	0.9794
527	18.98	0.2807	A	0.9794
522.1	19.15	0.3998	A	0.9794
501.6	19.93	3.658	A	0.9794
496.7	20.13	1.109	A	0.9794
490.8	20.38	4.926	A	0.9794
480.4	20.81	0.1252	A	0.9794
472.9	21.14	1.942	A	0.9794
466.5	21.43	3.842	A	0.9794
458.9	21.79	124.6	A	0.9794
449.6	22.24	0.9986	A	0.9794
443.4	22.55	4.845	A	0.9794
435.7	22.95	0.293	A	0.9794
431.8	23.16	1.533	A	0.9794
426	23.47	10.36	A	0.9794
419.4	23.84	15.7	A	0.9794
412.9	24.22	5.255	A	0.9794
410.1	24.39	19.59	A	0.9794
409.5	24.42	12.36	A	0.9794
404	24.76	152.6	A	0.9794
400.6	24.96	2.373	A	0.9794
394.3	25.36	6.708	A	0.9794
368	27.17	102.4	A	0.9794
352.6	28.36	4.456	A	0.9794
339.9	29.42	0.1972	A	0.9794
333.4	29.99	1.824	A	0.9794
311.4	32.11	1.158	A	0.9794
308.4	32.43	2.36	A	0.9794
301.7	33.14	6.237	A	0.9794
292.2	34.22	0.1171	A	0.9794
286.8	34.87	1.926	A	0.9794
273.8	36.53	0.7713	A	0.9794
262.9	38.04	3.304	A	0.9794
235.6	42.45	0.9676	A	0.9794
232.1	43.08	5.597	A	0.9794
225.3	44.39	7.39	A	0.9794
206.9	48.34	0.2988	A	0.9794
185.7	53.86	0.1808	A	0.9794
180.6	55.36	0.8453	A	0.9794
169.5	59.01	0.1619	A	0.9794
149.2	67.02	0.2189	A	0.9794
136.3	73.37	0.1265	A	0.9794
125.3	79.81	0.1494	A	0.9794
123.1	81.25	0.7489	A	0.9794
120.5	83	1.144	A	0.9794
117.2	85.32	0.4796	A	0.9794
106.5	93.91	0.2796	A	0.9794
87.92	113.7	0.0611	A	0.9794
78.13	128	0.9607	A	0.9794
70.35	142.1	0.1817	A	0.9794
68.93	145.1	0.0189	A	0.9794
61.94	161.4	0.0011	A	0.9794
42.43	235.7	0.0577	A	0.9794
40.89	244.6	0.0561	A	0.9794
24.04	415.9	0.0187	A	0.9794
17.86	559.8	0.0179	A	0.9794
14.41	694	0.0171	A	0.9794
8.266	1210	0.0187	A	0.9794
6.949	1439	0.0139	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