NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3130	3.195	6.266	A	0.9597
3120	3.205	22.81	A	0.9597
3112	3.214	6.803	A	0.9597
3104	3.222	39.32	A	0.9597
3101	3.225	138.4	A	0.9597
3100	3.226	98.31	A	0.9597
3098	3.228	121.6	A	0.9597
3097	3.228	11.17	A	0.9597
3093	3.233	14.54	A	0.9597
3092	3.235	7.785	A	0.9597
3091	3.236	4.165	A	0.9597
3086	3.24	3.737	A	0.9597
3083	3.243	2.496	A	0.9597
3080	3.246	3.48	A	0.9597
3080	3.247	2.301	A	0.9597
3079	3.248	5.92	A	0.9597
3077	3.25	5.108	A	0.9597
3067	3.26	8.132	A	0.9597
3064	3.264	10.56	A	0.9597
3062	3.266	111.4	A	0.9597
3058	3.27	52.55	A	0.9597
3056	3.273	71.52	A	0.9597
3051	3.278	29.72	A	0.9597
3047	3.282	72.44	A	0.9597
3046	3.283	2.48	A	0.9597
3042	3.287	16.28	A	0.9597
3040	3.289	121.9	A	0.9597
3039	3.29	34.8	A	0.9597
1610	6.212	15.72	A	0.9691
1606	6.225	6.309	A	0.9691
1605	6.23	23.63	A	0.9691
1597	6.262	44.1	A	0.9691
1595	6.271	36.04	A	0.9691
1589	6.292	54.27	A	0.9691
1584	6.313	57.16	A	0.9691
1582	6.323	161.3	A	0.9691
1576	6.346	342.2	A	0.9691
1571	6.367	195.3	A	0.9691
1567	6.381	50.78	A	0.9691
1563	6.398	75.87	A	0.9691
1559	6.414	1517	A	0.9691
1548	6.461	0.6669	A	0.9691
1541	6.49	752.7	A	0.9691
1538	6.503	124	A	0.9691
1529	6.541	314.8	A	0.9691
1517	6.593	331.7	A	0.9691
1507	6.635	162.5	A	0.9691
1500	6.666	2.449	A	0.9691
1493	6.699	242.1	A	0.9691
1489	6.715	168.1	A	0.9691
1485	6.734	530.5	A	0.9691
1479	6.76	257.2	A	0.9691
1473	6.791	61.86	A	0.9691
1466	6.82	353.2	A	0.9691
1463	6.835	147.4	A	0.9691
1461	6.847	294	A	0.9691
1451	6.892	300.5	A	0.9691
1445	6.922	50.4	A	0.9691
1437	6.96	124.8	A	0.9691
1433	6.979	116.1	A	0.9691
1422	7.032	85.6	A	0.9691
1416	7.064	17.13	A	0.9691
1405	7.118	12.13	A	0.9691
1394	7.172	83.43	A	0.9691
1384	7.226	60.09	A	0.9691
1380	7.246	20.72	A	0.9691
1370	7.302	58.4	A	0.9691
1363	7.336	59.93	A	0.9691
1358	7.362	76.53	A	0.9691
1353	7.392	204.7	A	0.9691
1345	7.436	216.1	A	0.9691
1339	7.471	27.65	A	0.9691
1338	7.473	26.41	A	0.9691
1333	7.505	19.65	A	0.9691
1331	7.513	313.9	A	0.9691
1328	7.532	40.91	A	0.9691
1322	7.563	172	A	0.9691
1319	7.581	27.43	A	0.9691
1312	7.62	66.91	A	0.9691
1309	7.639	72.18	A	0.9691
1306	7.656	109.9	A	0.9691
1305	7.665	335.5	A	0.9691
1292	7.741	385.6	A	0.9691
1290	7.752	308.1	A	0.9691
1287	7.77	82.37	A	0.9691
1277	7.829	5.86	A	0.9691
1267	7.892	189.5	A	0.9691
1259	7.941	231.3	A	0.9691
1254	7.975	11.23	A	0.9691
1252	7.99	46.26	A	0.9691
1247	8.019	45.1	A	0.9691
1245	8.033	155.2	A	0.9691
1233	8.113	140.6	A	0.9691
1228	8.141	740.2	A	0.9691
1224	8.171	128.8	A	0.9691
1221	8.189	151.7	A	0.9691
1212	8.254	398.4	A	0.9691
1193	8.383	1822	A	0.9691
1189	8.413	2792	A	0.9691
1187	8.426	881.5	A	0.9691
1172	8.535	67.43	A	0.9691
1167	8.569	8.534	A	0.9691
1165	8.587	80.19	A	0.9691
1162	8.605	20.06	A	0.9691
1158	8.637	281.4	A	0.9691
1147	8.722	1.999	A	0.9691
1140	8.772	22.31	A	0.9691
1128	8.866	181.3	A	0.9691
1125	8.891	71.2	A	0.9691
1114	8.976	7.806	A	0.9691
1107	9.03	59.06	A	0.9691
1102	9.078	111	A	0.9691
1090	9.174	8.88	A	0.9691
1085	9.22	42.06	A	0.9691
1085	9.221	0.3135	A	0.9794
1079	9.27	41.49	A	0.9794
1069	9.354	46.78	A	0.9794
1063	9.406	21.63	A	0.9794
1059	9.446	12.99	A	0.9794
1050	9.521	115.7	A	0.9794
1039	9.62	1.989	A	0.9794
1026	9.743	204	A	0.9794
997.9	10.02	6.526	A	0.9794
997.6	10.02	35.09	A	0.9794
989.1	10.11	213.3	A	0.9794
988.2	10.12	36.42	A	0.9794
942.1	10.61	0.1483	A	0.9794
938.7	10.65	4.99	A	0.9794
932.5	10.72	0.0275	A	0.9794
929.5	10.76	0.0609	A	0.9794
927.1	10.79	0.8583	A	0.9794
922	10.85	2.991	A	0.9794
915.9	10.92	1.125	A	0.9794
904	11.06	12.76	A	0.9794
902.9	11.08	32.24	A	0.9794
901.7	11.09	0.3855	A	0.9794
894	11.19	2.894	A	0.9794
890.7	11.23	73.48	A	0.9794
880.6	11.36	3.081	A	0.9794
868.5	11.51	3.531	A	0.9794
864.1	11.57	1.093	A	0.9794
849.5	11.77	119.1	A	0.9794
844.3	11.84	9.339	A	0.9794
842.1	11.87	3.195	A	0.9794
836.2	11.96	1.919	A	0.9794
827.8	12.08	0.2053	A	0.9794
820.9	12.18	2.611	A	0.9794
819	12.21	55.92	A	0.9794
812.6	12.31	14.09	A	0.9794
808.7	12.37	2.027	A	0.9794
805.4	12.42	5.681	A	0.9794
803.2	12.45	1.984	A	0.9794
801.2	12.48	0.8271	A	0.9794
793.1	12.61	6.31	A	0.9794
783.3	12.77	0.9109	A	0.9794
780.5	12.81	22.77	A	0.9794
778.3	12.85	17.57	A	0.9794
774.9	12.9	20.82	A	0.9794
772.7	12.94	93.57	A	0.9794
766.1	13.05	38.89	A	0.9794
760.1	13.16	6.116	A	0.9794
751.5	13.31	11.43	A	0.9794
748.1	13.37	56.33	A	0.9794
743.7	13.45	72.32	A	0.9794
743.7	13.45	9.347	A	0.9794
741.6	13.49	1.934	A	0.9794
732.9	13.64	11.4	A	0.9794
730.3	13.69	2.428	A	0.9794
728.7	13.72	2.85	A	0.9794
727.5	13.75	4.217	A	0.9794
725.8	13.78	27.43	A	0.9794
721.8	13.85	6.323	A	0.9794
706	14.16	1.066	A	0.9794
702.5	14.24	0.5636	A	0.9794
695.5	14.38	4.437	A	0.9794
692.1	14.45	7.8	A	0.9794
690.4	14.48	88.33	A	0.9794
681.6	14.67	16.45	A	0.9794
672.1	14.88	0.6408	A	0.9794
660.1	15.15	22.43	A	0.9794
651	15.36	9.957	A	0.9794
650	15.38	4.426	A	0.9794
646.8	15.46	2.558	A	0.9794
642	15.58	7.057	A	0.9794
628.6	15.91	2.836	A	0.9794
625	16	2.594	A	0.9794
614.5	16.27	2.677	A	0.9794
612.5	16.33	1.043	A	0.9794
611.4	16.36	1.567	A	0.9794
610	16.39	0.3645	A	0.9794
606.2	16.5	2.635	A	0.9794
593.8	16.84	7.465	A	0.9794
593.1	16.86	15.2	A	0.9794
586.7	17.04	0.6314	A	0.9794
577.1	17.33	12.3	A	0.9794
572.2	17.48	0.1089	A	0.9794
564.1	17.73	4.84	A	0.9794
560.3	17.85	0.9967	A	0.9794
551.1	18.15	0.314	A	0.9794
539.1	18.55	1.69	A	0.9794
534.1	18.72	20.38	A	0.9794
521.1	19.19	11.21	A	0.9794
515.1	19.41	1.097	A	0.9794
511.7	19.54	0.1607	A	0.9794
504.9	19.8	1.656	A	0.9794
501.3	19.95	10.31	A	0.9794
491.1	20.36	0.3842	A	0.9794
477.6	20.94	0.3095	A	0.9794
472.8	21.15	7.099	A	0.9794
469.9	21.28	1.073	A	0.9794
458.3	21.82	7.595	A	0.9794
456.1	21.93	2.444	A	0.9794
450.3	22.21	22.76	A	0.9794
444.1	22.52	15.67	A	0.9794
438.9	22.79	104.7	A	0.9794
428.5	23.34	0.2742	A	0.9794
419.8	23.82	7.308	A	0.9794
418.5	23.9	5.958	A	0.9794
397.4	25.16	30.5	A	0.9794
394	25.38	3.466	A	0.9794
384	26.04	2.395	A	0.9794
368.8	27.11	0.3814	A	0.9794
362.8	27.57	0.0986	A	0.9794
341.2	29.31	1.8	A	0.9794
337.9	29.59	2.285	A	0.9794
333.6	29.97	2.196	A	0.9794
326.4	30.64	0.4779	A	0.9794
307.8	32.49	4.947	A	0.9794
302.7	33.03	0.0498	A	0.9794
295.2	33.88	0.4526	A	0.9794
291.8	34.27	0.4091	A	0.9794
273	36.63	1.356	A	0.9794
269.9	37.04	0.0699	A	0.9794
260	38.46	3.829	A	0.9794
252.3	39.63	0.2426	A	0.9794
232.3	43.05	1.674	A	0.9794
209.9	47.64	0.1128	A	0.9794
185.4	53.95	0.8759	A	0.9794
176.3	56.73	1.84	A	0.9794
167.4	59.73	1.751	A	0.9794
150.7	66.35	0.5389	A	0.9794
146.4	68.31	0.8496	A	0.9794
136.4	73.32	0.5765	A	0.9794
127	78.71	0.0748	A	0.9794
123.8	80.76	0.4219	A	0.9794
113	88.51	0.4928	A	0.9794
107.6	92.92	0.349	A	0.9794
88.6	112.9	0.1506	A	0.9794
76.53	130.7	0.0702	A	0.9794
71.33	140.2	0.0175	A	0.9794
66.84	149.6	0.0937	A	0.9794
51.54	194	0.248	A	0.9794
44.05	227	0.1662	A	0.9794
30.89	323.7	0.0059	A	0.9794
26.6	375.9	0.0801	A	0.9794
14.89	671.7	0.0181	A	0.9794
10.69	935.8	0.0227	A	0.9794
9.438	1060	0.0081	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