NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3130	3.195	28.03	A	0.9597
3125	3.2	19.14	A	0.9597
3121	3.204	29.67	A	0.9597
3102	3.224	64.28	A	0.9597
3099	3.227	46.09	A	0.9597
3097	3.229	68.87	A	0.9597
3096	3.23	149.6	A	0.9597
3090	3.236	13.49	A	0.9597
3090	3.236	0.6726	A	0.9597
3088	3.238	7.62	A	0.9597
3084	3.243	35.67	A	0.9597
3082	3.245	3.114	A	0.9597
3080	3.247	2.923	A	0.9597
3079	3.247	8.223	A	0.9597
3076	3.251	0.4664	A	0.9597
3076	3.251	7.494	A	0.9597
3064	3.264	7.976	A	0.9597
3061	3.266	73.81	A	0.9597
3059	3.269	86.29	A	0.9597
3058	3.27	58.94	A	0.9597
3044	3.285	74.68	A	0.9597
3044	3.285	3.366	A	0.9597
3043	3.286	2.604	A	0.9597
3042	3.287	26.04	A	0.9597
3041	3.288	45.21	A	0.9597
3034	3.296	98.52	A	0.9597
1611	6.207	6.479	A	0.9691
1609	6.213	17.33	A	0.9691
1604	6.236	52.35	A	0.9691
1598	6.256	20.97	A	0.9691
1591	6.284	446.3	A	0.9691
1587	6.302	51.46	A	0.9691
1583	6.317	66.54	A	0.9691
1576	6.347	690	A	0.9691
1572	6.36	257.3	A	0.9691
1571	6.366	297.8	A	0.9691
1562	6.403	194.7	A	0.9691
1559	6.413	776	A	0.9691
1551	6.447	370	A	0.9691
1526	6.554	52.56	A	0.9691
1524	6.561	256.1	A	0.9691
1515	6.601	456.6	A	0.9691
1505	6.646	232.8	A	0.9691
1500	6.667	321.2	A	0.9691
1494	6.695	20.81	A	0.9691
1493	6.7	101.5	A	0.9691
1480	6.755	89.17	A	0.9691
1479	6.761	64	A	0.9691
1470	6.801	189.8	A	0.9691
1469	6.809	26.53	A	0.9691
1459	6.854	101.3	A	0.9691
1450	6.897	35.89	A	0.9691
1443	6.929	248.2	A	0.9691
1436	6.965	309	A	0.9691
1434	6.972	323.7	A	0.9691
1430	6.991	189.6	A	0.9691
1407	7.107	197.6	A	0.9691
1406	7.112	152.2	A	0.9691
1395	7.169	6.955	A	0.9691
1383	7.233	102.8	A	0.9691
1369	7.306	53.07	A	0.9691
1361	7.347	35.78	A	0.9691
1356	7.375	88.77	A	0.9691
1343	7.448	144.4	A	0.9691
1340	7.464	546.8	A	0.9691
1335	7.489	81.38	A	0.9691
1332	7.507	187.5	A	0.9691
1330	7.52	16.03	A	0.9691
1325	7.549	415.8	A	0.9691
1321	7.572	84.16	A	0.9691
1318	7.589	45.78	A	0.9691
1311	7.628	19.04	A	0.9691
1308	7.645	62.15	A	0.9691
1304	7.67	35.98	A	0.9691
1296	7.714	164.1	A	0.9691
1292	7.743	17.59	A	0.9691
1284	7.788	561.1	A	0.9691
1276	7.837	1123	A	0.9691
1267	7.892	495.1	A	0.9691
1261	7.932	1246	A	0.9691
1255	7.966	482.1	A	0.9691
1250	8.003	56.7	A	0.9691
1238	8.081	12.55	A	0.9691
1233	8.112	75.49	A	0.9691
1231	8.123	31.81	A	0.9691
1225	8.161	1385	A	0.9691
1218	8.208	1353	A	0.9691
1209	8.274	23.94	A	0.9691
1206	8.292	29.45	A	0.9691
1197	8.353	503	A	0.9691
1183	8.45	117	A	0.9691
1172	8.533	3.087	A	0.9691
1169	8.552	80.18	A	0.9691
1165	8.586	0.3226	A	0.9691
1160	8.623	21.49	A	0.9691
1157	8.646	67.44	A	0.9691
1136	8.801	72.3	A	0.9691
1125	8.889	10.18	A	0.9691
1114	8.975	53.34	A	0.9691
1108	9.025	33.33	A	0.9691
1102	9.071	14.94	A	0.9691
1100	9.087	4.324	A	0.9691
1100	9.093	40.32	A	0.9691
1084	9.228	7.065	A	0.9794
1078	9.279	9.736	A	0.9794
1077	9.285	7.72	A	0.9691
1070	9.346	66.14	A	0.9794
1066	9.384	12.48	A	0.9794
1059	9.441	80.85	A	0.9794
1038	9.633	26.84	A	0.9794
1031	9.701	53.65	A	0.9794
996.6	10.03	47.86	A	0.9794
996.4	10.04	53.6	A	0.9794
992.9	10.07	110.8	A	0.9794
989.1	10.11	8.665	A	0.9794
939.4	10.65	0.0241	A	0.9794
936	10.68	0.0267	A	0.9794
931.8	10.73	0.0329	A	0.9794
928.1	10.78	14.56	A	0.9794
913	10.95	0.3926	A	0.9794
911.1	10.98	1.414	A	0.9794
906	11.04	2.754	A	0.9794
905.4	11.04	0.2725	A	0.9794
895.6	11.17	1.152	A	0.9794
883	11.32	0.1734	A	0.9794
879.3	11.37	20.37	A	0.9794
874.5	11.43	0.1032	A	0.9794
856.4	11.68	50.82	A	0.9794
846.4	11.81	0.4776	A	0.9794
845	11.83	28.11	A	0.9794
844.3	11.84	4.794	A	0.9794
840.9	11.89	1.542	A	0.9794
837.2	11.94	56.49	A	0.9794
834.5	11.98	3.506	A	0.9794
831.6	12.03	1.164	A	0.9794
822	12.17	1.986	A	0.9794
800.8	12.49	19.03	A	0.9794
798.6	12.52	5.88	A	0.9794
793.5	12.6	33.96	A	0.9794
788.2	12.69	9.41	A	0.9794
778.4	12.85	10.18	A	0.9794
775.1	12.9	5.717	A	0.9794
771.8	12.96	17.58	A	0.9794
767.6	13.03	9.94	A	0.9794
759.1	13.17	1.976	A	0.9794
756.9	13.21	36.56	A	0.9794
752.5	13.29	6.407	A	0.9794
749.1	13.35	27.02	A	0.9794
746.1	13.4	51.02	A	0.9794
741	13.49	44.44	A	0.9794
735.1	13.6	1.732	A	0.9794
730.6	13.69	3.208	A	0.9794
729.6	13.71	10.9	A	0.9794
719.8	13.89	6.561	A	0.9794
719.2	13.9	6.774	A	0.9794
712.1	14.04	0.799	A	0.9794
708.4	14.12	8.319	A	0.9794
707.8	14.13	14.46	A	0.9794
703.8	14.21	3.397	A	0.9794
700	14.29	11.69	A	0.9794
694.8	14.39	5.762	A	0.9794
678.2	14.74	10.07	A	0.9794
671.4	14.89	15.6	A	0.9794
666	15.01	1.417	A	0.9794
658.3	15.19	13.77	A	0.9794
648.2	15.43	0.3079	A	0.9794
643.8	15.53	5.277	A	0.9794
633.5	15.79	1.032	A	0.9794
625.5	15.99	7.184	A	0.9794
620.6	16.11	17.31	A	0.9794
617.9	16.18	20.37	A	0.9794
615.9	16.24	2.943	A	0.9794
611.4	16.36	0.2941	A	0.9794
604.5	16.54	13.46	A	0.9794
587.3	17.03	0.4936	A	0.9794
583.9	17.12	1.144	A	0.9794
582	17.18	0.8863	A	0.9794
557.2	17.95	0.0116	A	0.9794
552	18.12	0.84	A	0.9794
547.2	18.27	0.1481	A	0.9794
544.5	18.36	1.559	A	0.9794
543	18.42	1.571	A	0.9794
536.6	18.64	0.2491	A	0.9794
533.7	18.74	2.665	A	0.9794
525.9	19.02	0.2728	A	0.9794
512.2	19.52	0.9358	A	0.9794
508.6	19.66	0.2021	A	0.9794
496	20.16	9.435	A	0.9794
478.4	20.9	0.1691	A	0.9794
469	21.32	10.41	A	0.9794
460.9	21.7	1.606	A	0.9794
456.8	21.89	1.863	A	0.9794
450.3	22.21	0.4305	A	0.9794
437.5	22.86	0.6322	A	0.9794
434.8	23	1.818	A	0.9794
432.7	23.11	0.7668	A	0.9794
423	23.64	11.36	A	0.9794
411.7	24.29	1.406	A	0.9794
403.4	24.79	13.44	A	0.9794
399.2	25.05	3.425	A	0.9794
390.7	25.59	1.225	A	0.9794
358.2	27.91	4.565	A	0.9794
340.9	29.33	30.8	A	0.9794
339.2	29.48	0.9174	A	0.9794
328.8	30.41	23.52	A	0.9794
322	31.06	17.06	A	0.9794
314.5	31.79	0.4293	A	0.9794
301.6	33.15	1.095	A	0.9794
284.9	35.1	0.7595	A	0.9794
274.9	36.38	1.748	A	0.9794
271.6	36.82	20.43	A	0.9794
267.8	37.35	0.0589	A	0.9794
259.2	38.58	1.365	A	0.9794
234.5	42.65	0.753	A	0.9794
216.5	46.18	0.8618	A	0.9794
199.4	50.14	0.427	A	0.9794
170.7	58.6	0.4456	A	0.9794
153.9	65	3.897	A	0.9794
148.5	67.34	0.3665	A	0.9794
138.1	72.43	0.1597	A	0.9794
129.2	77.39	0.8406	A	0.9794
125.7	79.55	2.004	A	0.9794
116	86.22	0.2387	A	0.9794
108.4	92.28	0.1768	A	0.9794
77.25	129.5	0.5857	A	0.9794
73.1	136.8	0.345	A	0.9794
69.31	144.3	0.0539	A	0.9794
62.61	159.7	0.1243	A	0.9794
54.06	185	0.1129	A	0.9794
43.47	230.1	0.0336	A	0.9794
23.08	433.2	0.0006	A	0.9794
14.16	706.4	0.0028	A	0.9794
9.326	1072	0.0218	A	0.9794
8.333	1200	0.0493	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