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	hartrees
Energy at 0K	-377.359124
Energy at 298.15K	-377.363651
HF Energy	-377.359124
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3033	2973	2.22
2	A₁	1424	1396	56.98
3	A₁	1259	1234	178.21
4	A₁	806	790	4.64
5	A₁	578	567	17.44
6	A₂	244	239	0.00
7	E	3121	3060	9.58
7	E	3121	3060	9.59
8	E	1488	1459	0.16
8	E	1488	1459	0.15
9	E	1229	1205	216.76
9	E	1229	1205	216.73
10	E	961	942	62.94
10	E	961	942	62.94
11	E	518	508	0.34
11	E	518	508	0.34
12	E	351	344	0.58
12	E	351	344	0.58

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.483
C2	0.000	0.000	-0.029
H3	0.000	-1.033	1.849
H4	0.895	0.517	1.849
H5	-0.895	0.517	1.849
F6	0.000	1.267	-0.529
F7	-1.097	-0.633	-0.529
F8	1.097	-0.633	-0.529

	C1	C2	H3	H4	H5	F6	F7	F8
C1		1.5120	1.0962	1.0962	1.0962	2.3768	2.3768	2.3768
C2	1.5120		2.1440	2.1440	2.1440	1.3615	1.3615	1.3615
H3	1.0962	2.1440		1.7892	1.7892	3.3080	2.6491	2.6491
H4	1.0962	2.1440	1.7892		1.7892	2.6491	3.3080	2.6491
H5	1.0962	2.1440	1.7892	1.7892		2.6491	2.6491	3.3080
F6	2.3768	1.3615	3.3080	2.6491	2.6491		2.1938	2.1938
F7	2.3768	1.3615	2.6491	3.3080	2.6491	2.1938		2.1938
F8	2.3768	1.3615	2.6491	2.6491	3.3080	2.1938	2.1938

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	109.358	C1	C2	F7	109.358
C1	C2	F8	109.358	C2	C1	H3	109.114
C2	C1	H4	109.114	C2	C1	H5	109.114
H3	C1	H4	109.826	H3	C1	H5	109.826
H4	C1	H5	109.826	F6	C2	F7	109.584
F6	C2	F8	109.584	F7	C2	F8	109.584

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

using model chemistry: B97D3/6-31G*

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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Number	Element	Mulliken
1	C	-0.554
2	C	0.772
3	H	0.186
4	H	0.186
5	H	0.186
6	F	-0.259
7	F	-0.259
8	F	-0.259

<r²>	94.128
(<r²>)^1/2	9.702

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

using model chemistry: B97D3/6-31G*

States and conformations

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