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	hartrees
Energy at 0K	-377.419879
Energy at 298.15K	-377.424545
HF Energy	-377.419879
Nuclear repulsion energy	201.882454

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3114	2949	0.11
2	A₁	1471	1393	126.82
3	A₁	1335	1264	126.20
4	A₁	868	822	2.97
5	A₁	610	578	23.71
6	A₂	236	223	0.00
7	E	3207	3037	2.69
7	E	3207	3037	2.70
8	E	1514	1434	0.17
8	E	1514	1434	0.19
9	E	1328	1258	256.52
9	E	1328	1258	255.78
10	E	1008	955	29.55
10	E	1008	954	29.57
11	E	546	517	1.62
11	E	546	517	1.62
12	E	366	347	0.60
12	E	366	346	0.60

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.471
C2	0.000	0.000	-0.030
H3	0.000	-1.030	1.831
H4	0.892	0.515	1.831
H5	-0.892	0.515	1.831
F6	0.000	1.248	-0.524
F7	-1.080	-0.624	-0.524
F8	1.080	-0.624	-0.524

	C1	C2	H3	H4	H5	F6	F7	F8
C1		1.5013	1.0907	1.0907	1.0907	2.3529	2.3529	2.3529
C2	1.5013		2.1270	2.1270	2.1270	1.3417	1.3417	1.3417
H3	1.0907	2.1270		1.7832	1.7832	3.2758	2.6225	2.6225
H4	1.0907	2.1270	1.7832		1.7832	2.6225	3.2758	2.6225
H5	1.0907	2.1270	1.7832	1.7832		2.6225	2.6225	3.2758
F6	2.3529	1.3417	3.2758	2.6225	2.6225		2.1610	2.1610
F7	2.3529	1.3417	2.6225	3.2758	2.6225	2.1610		2.1610
F8	2.3529	1.3417	2.6225	2.6225	3.2758	2.1610	2.1610

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	111.583	C1	C2	F7	111.583
C1	C2	F8	111.583	C2	C1	H3	109.273
C2	C1	H4	109.273	C2	C1	H5	109.273
H3	C1	H4	109.669	H3	C1	H5	109.669
H4	C1	H5	109.669	F6	C2	F7	107.279
F6	C2	F8	107.279	F7	C2	F8	107.279

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

using model chemistry: M06-2X/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	-0.577
2	C	0.814
3	H	0.199
4	H	0.199
5	H	0.199
6	F	-0.278
7	F	-0.278
8	F	-0.278

	x	y	z
x	3.376	0.000	0.000
y	0.000	3.372	0.002
z	0.000	0.002	3.385

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: M06-2X/6-31G*

States and conformations

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