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	hartrees
Energy at 0K	-84.348022
Energy at 298.15K	-84.352847
Nuclear repulsion energy	115.629452

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3268	2935	6.60
2	A₁	1593	1430	100.80
3	A₁	1414	1269	159.98
4	A₁	903	811	5.52
5	A₁	641	575	33.94
6	A₂	239	215	0.00
7	E	3358	3015	24.79
7	E	3358	3015	24.79
8	E	1612	1448	0.11
8	E	1612	1448	0.11
9	E	1388	1247	318.34
9	E	1388	1247	318.34
10	E	1083	972	53.04
10	E	1083	972	53.04
11	E	582	523	2.87
11	E	582	523	2.87
12	E	385	345	0.33
12	E	385	345	0.33

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.477
C2	0.000	0.000	-0.041
H3	0.000	-1.028	1.832
H4	0.890	0.514	1.832
H5	-0.890	0.514	1.832
F6	0.000	1.237	-0.535
F7	-1.071	-0.618	-0.535
F8	1.071	-0.618	-0.535

	C1	C2	H3	H4	H5	F6	F7	F8
C1		1.5180	1.0874	1.0874	1.0874	2.3615	2.3615	2.3615
C2	1.5180		2.1365	2.1365	2.1365	1.3319	1.3319	1.3319
H3	1.0874	2.1365		1.7803	1.7803	3.2758	2.6299	2.6299
H4	1.0874	2.1365	1.7803		1.7803	2.6299	3.2758	2.6299
H5	1.0874	2.1365	1.7803	1.7803		2.6299	2.6299	3.2758
F6	2.3615	1.3319	3.2758	2.6299	2.6299		2.1425	2.1425
F7	2.3615	1.3319	2.6299	3.2758	2.6299	2.1425		2.1425
F8	2.3615	1.3319	2.6299	2.6299	3.2758	2.1425	2.1425

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	111.755	C1	C2	F7	111.755
C1	C2	F8	111.755	C2	C1	H3	109.058
C2	C1	H4	109.058	C2	C1	H5	109.058
H3	C1	H4	109.881	H3	C1	H5	109.881
H4	C1	H5	109.881	F6	C2	F7	107.094
F6	C2	F8	107.094	F7	C2	F8	107.094

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

using model chemistry: HF/CEP-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	-0.234
2	C	0.436
3	H	0.136
4	H	0.136
5	H	0.136
6	F	-0.203
7	F	-0.203
8	F	-0.203

<r²>	77.295
(<r²>)^1/2	8.792

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

using model chemistry: HF/CEP-31G*

States and conformations

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