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	hartrees
Energy at 0K	-84.213416
Energy at 298.15K	-84.218076
Nuclear repulsion energy	113.021312

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3271	2948	4.12
2	A₁	1586	1430	49.64
3	A₁	1404	1266	167.52
4	A₁	840	757	13.10
5	A₁	597	538	49.62
6	A₂	216	194	0.00
7	E	3377	3044	18.26
7	E	3377	3044	18.26
8	E	1620	1460	4.00
8	E	1620	1460	4.00
9	E	1345	1213	244.94
9	E	1345	1213	244.94
10	E	1065	960	91.88
10	E	1065	960	91.88
11	E	536	483	5.26
11	E	536	483	5.26
12	E	369	332	0.83
12	E	369	332	0.83

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.495
C2	0.000	0.000	-0.021
H3	0.000	-1.025	1.850
H4	0.888	0.512	1.850
H5	-0.888	0.512	1.850
F6	0.000	1.274	-0.545
F7	-1.103	-0.637	-0.545
F8	1.103	-0.637	-0.545

	C1	C2	H3	H4	H5	F6	F7	F8
C1		1.5158	1.0847	1.0847	1.0847	2.4046	2.4046	2.4046
C2	1.5158		2.1336	2.1336	2.1336	1.3772	1.3772	1.3772
H3	1.0847	2.1336		1.7750	1.7750	3.3195	2.6652	2.6652
H4	1.0847	2.1336	1.7750		1.7750	2.6652	3.3195	2.6652
H5	1.0847	2.1336	1.7750	1.7750		2.6652	2.6652	3.3195
F6	2.4046	1.3772	3.3195	2.6652	2.6652		2.2061	2.2061
F7	2.4046	1.3772	2.6652	3.3195	2.6652	2.2061		2.2061
F8	2.4046	1.3772	2.6652	2.6652	3.3195	2.2061	2.2061

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	112.353	C1	C2	F7	112.353
C1	C2	F8	112.353	C2	C1	H3	109.134
C2	C1	H4	109.134	C2	C1	H5	109.134
H3	C1	H4	109.807	H3	C1	H5	109.807
H4	C1	H5	109.807	F6	C2	F7	106.443
F6	C2	F8	106.443	F7	C2	F8	106.443

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	-0.174
2	C	0.424
3	H	0.150
4	H	0.150
5	H	0.150
6	F	-0.233
7	F	-0.233
8	F	-0.233

<r²>	80.549
(<r²>)^1/2	8.975

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-)