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	hartrees
Energy at 0K	-376.659916
Energy at 298.15K	-376.664579
HF Energy	-375.836175
Nuclear repulsion energy	200.352811

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3161	2968	0.57
2	A₁	1484	1394	85.15
3	A₁	1325	1244	141.02
4	A₁	834	784	8.38
5	A₁	598	562	23.82
6	A₂	254	239	0.00
7	E	3276	3076	1.63
7	E	3276	3076	1.63
8	E	1534	1441	0.86
8	E	1534	1441	0.86
9	E	1254	1178	242.32
9	E	1254	1178	242.32
10	E	997	936	79.37
10	E	997	936	79.37
11	E	531	499	1.09
11	E	531	499	1.09
12	E	367	344	0.64
12	E	367	344	0.64

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.475
C2	0.000	0.000	-0.019
H3	0.000	-1.026	1.828
H4	0.889	0.513	1.828
H5	-0.889	0.513	1.828
F6	0.000	1.261	-0.527
F7	-1.092	-0.630	-0.527
F8	1.092	-0.630	-0.527

	C1	C2	H3	H4	H5	F6	F7	F8
C1		1.4949	1.0852	1.0852	1.0852	2.3661	2.3661	2.3661
C2	1.4949		2.1136	2.1136	2.1136	1.3590	1.3590	1.3590
H3	1.0852	2.1136		1.7774	1.7774	3.2828	2.6259	2.6259
H4	1.0852	2.1136	1.7774		1.7774	2.6259	3.2828	2.6259
H5	1.0852	2.1136	1.7774	1.7774		2.6259	2.6259	3.2828
F6	2.3661	1.3590	3.2828	2.6259	2.6259		2.1837	2.1837
F7	2.3661	1.3590	2.6259	3.2828	2.6259	2.1837		2.1837
F8	2.3661	1.3590	2.6259	2.6259	3.2828	2.1837	2.1837

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	111.916	C1	C2	F7	111.916
C1	C2	F8	111.916	C2	C1	H3	108.977
C2	C1	H4	108.977	C2	C1	H5	108.977
H3	C1	H4	109.961	H3	C1	H5	109.961
H4	C1	H5	109.961	F6	C2	F7	106.919
F6	C2	F8	106.919	F7	C2	F8	106.919

All results from a given calculation for CH₃CF₃ (Ethane, 1,1,1-trifluoro-)

using model chemistry: MP2=FULL/6-31+G**

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 CH3CF3 (Ethane, 1,1,1-trifluoro-)

using model chemistry: MP2=FULL/6-31+G**

States and conformations

All results from a given calculation for CH₃CF₃ (Ethane, 1,1,1-trifluoro-)