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	hartrees
Energy at 0K	-528.522126
Energy at 298.15K	-528.525705
HF Energy	-527.243284
Nuclear repulsion energy	431.459861

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3304	3094	0.25
2	A₁	3282	3074	3.19
3	A₁	1696	1588	0.01
4	A₁	1585	1484	186.87
5	A₁	1355	1269	54.81
6	A₁	1277	1196	21.58
7	A₁	1096	1026	9.86
8	A₁	844	790	11.41
9	A₁	705	660	20.88
10	A₁	484	453	0.07
11	A₁	299	280	1.72
12	A₂	844	791	0.00
13	A₂	548	514	0.00
14	A₂	251	235	0.00
15	B₁	895	838	0.08
16	B₁	757	709	68.87
17	B₁	522	489	0.08
18	B₁	371	347	1.68
19	B₁	297	278	0.01
20	B₁	148	138	0.10
21	B₂	3299	3089	0.36
22	B₂	1693	1586	66.94
23	B₂	1544	1446	75.77
24	B₂	1469	1376	0.28
25	B₂	1293	1211	38.30
26	B₂	1197	1121	1.53
27	B₂	1051	984	112.55
28	B₂	578	542	2.89
29	B₂	504	472	0.86
30	B₂	267	250	0.09

Atom	y (Å)	z (Å)
C1	0.000	0.722
C2	1.203	0.014
C3	-1.203	0.014
C4	1.215	-1.378
C5	-1.215	-1.378
C6	0.000	-2.068
F7	0.000	2.064
F8	2.352	0.711
F9	-2.352	0.711
H10	2.166	-1.891
H11	-2.166	-1.891
H12	0.000	-3.150

	C1	C2	C3	C4	C5	C6	F7	F8	F9	H10	H11	H12
C1		1.3959	1.3959	2.4261	2.4261	2.7906	1.3411	2.3525	2.3525	3.3944	3.3944	3.8722
C2	1.3959		2.4055	1.3918	2.7893	2.4046	2.3764	1.3446	3.6229	2.1349	3.8699	3.3846
C3	1.3959	2.4055		2.7893	1.3918	2.4046	2.3764	3.6229	1.3446	3.8699	2.1349	3.3846
C4	2.4261	1.3918	2.7893		2.4291	1.3970	3.6493	2.3787	4.1336	1.0809	3.4189	2.1483
C5	2.4261	2.7893	1.3918	2.4291		1.3970	3.6493	4.1336	2.3787	3.4189	1.0809	2.1483
C6	2.7906	2.4046	2.4046	1.3970	1.3970		4.1317	3.6412	3.6412	2.1728	2.1728	1.0816
F7	1.3411	2.3764	2.3764	3.6493	3.6493	4.1317		2.7135	2.7135	4.5091	4.5091	5.2133
F8	2.3525	1.3446	3.6229	2.3787	4.1336	3.6412	2.7135		4.7049	2.6093	5.2140	4.5211
F9	2.3525	3.6229	1.3446	4.1336	2.3787	3.6412	2.7135	4.7049		5.2140	2.6093	4.5211
H10	3.3944	2.1349	3.8699	1.0809	3.4189	2.1728	4.5091	2.6093	5.2140		4.3312	2.5046
H11	3.3944	3.8699	2.1349	3.4189	1.0809	2.1728	4.5091	5.2140	2.6093	4.3312		2.5046
H12	3.8722	3.3846	3.3846	2.1483	2.1483	1.0816	5.2133	4.5211	4.5211	2.5046	2.5046

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	120.984	C1	C2	F8	118.271
C1	C3	C5	120.984	C1	C3	F9	118.271
C2	C1	C3	119.003	C2	C1	F7	120.499
C2	C4	C6	119.130	C2	C4	H10	118.863
C3	C1	F7	120.499	C3	C5	C6	119.130
C3	C5	H11	118.863	C4	C2	F8	120.745
C4	C6	C5	120.769	C4	C6	H12	119.616
C5	C3	F9	120.745	C5	C6	H12	119.616
C6	C4	H10	122.008	C6	C5	H11	122.008

All results from a given calculation for C₆H₃F₃ (Benzene trifluoride 123)

using model chemistry: MP2/6-31G**

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C6H3F3 (Benzene trifluoride 123)

using model chemistry: MP2/6-31G**

States and conformations

All results from a given calculation for C₆H₃F₃ (Benzene trifluoride 123)