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	hartrees
Energy at 0K	-377.612251
Energy at 298.15K	-377.616932
HF Energy	-377.612251
Nuclear repulsion energy	201.729927

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3101	2962	0.39
2	A₁	1445	1380	95.68
3	A₁	1298	1239	172.23
4	A₁	842	804	4.61
5	A₁	610	582	22.95
6	A₂	232	222	0.00
7	E	3196	3052	3.44
7	E	3196	3052	3.44
8	E	1494	1427	0.55
8	E	1494	1427	0.54
9	E	1246	1190	267.90
9	E	1246	1190	267.94
10	E	983	938	67.96
10	E	983	938	68.00
11	E	550	525	0.76
11	E	550	525	0.76
12	E	371	354	0.64
12	E	371	354	0.64

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.502
C2	0.000	0.000	0.015
H3	0.000	-0.972	1.838
H4	0.842	0.486	1.838
H5	-0.842	0.486	1.838
F6	0.000	1.569	-0.541
F7	-1.358	-0.784	-0.541
F8	1.358	-0.784	-0.541

	C1	C2	H3	H4	H5	F6	F7	F8
C1		1.4867	1.0283	1.0283	1.0283	2.5760	2.5760	2.5760
C2	1.4867		2.0657	2.0657	2.0657	1.6644	1.6644	1.6644
H3	1.0283	2.0657		1.6831	1.6831	3.4807	2.7464	2.7464
H4	1.0283	2.0657	1.6831		1.6831	2.7464	3.4807	2.7464
H5	1.0283	2.0657	1.6831	1.6831		2.7464	2.7464	3.4807
F6	2.5760	1.6644	3.4807	2.7464	2.7464		2.7167	2.7167
F7	2.5760	1.6644	2.7464	3.4807	2.7464	2.7167		2.7167
F8	2.5760	1.6644	2.7464	2.7464	3.4807	2.7167	2.7167

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	109.541	C1	C2	F7	109.541
C1	C2	F8	109.541	C2	C1	H3	109.082
C2	C1	H4	109.082	C2	C1	H5	109.082
H3	C1	H4	109.857	H3	C1	H5	109.857
H4	C1	H5	109.857	F6	C2	F7	109.401
F6	C2	F8	109.401	F7	C2	F8	109.401

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

using model chemistry: wB97X-D/TZVP

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	-0.383
2	C	0.434
3	H	0.151
4	H	0.151
5	H	0.151
6	F	-0.168
7	F	-0.168
8	F	-0.168

<r²>	92.994
(<r²>)^1/2	9.643

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

using model chemistry: wB97X-D/TZVP

States and conformations

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