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	hartrees
Energy at 0K	-139.692975
Energy at 298.15K
HF Energy	-139.692975
Nuclear repulsion energy

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.627
F2	0.000	0.000	0.750
H3	0.000	1.031	-0.996
H4	0.893	-0.516	-0.996
H5	-0.893	-0.516	-0.996

	C1	F2	H3	H4	H5
C1		1.3765	1.0956	1.0956	1.0956
F2	1.3765		2.0279	2.0279	2.0279
H3	1.0956	2.0279		1.7864	1.7864
H4	1.0956	2.0279	1.7864		1.7864
H5	1.0956	2.0279	1.7864	1.7864

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	D3	109.716	F2	C1	D4	109.716
F2	C1	D5	109.716	D3	C1	D4	109.225
D3	C1	D5	109.225	D4	C1	D5	109.225

Number	Element	Mulliken
1	C	-0.158
2	F	-0.318
3	H	0.159
4	H	0.159
5	H	0.159

All results from a given calculation for CD₃F (methylfluoride-d3)

using model chemistry: wB97X-D/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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<r²>	20.889
(<r²>)^1/2	4.570

All results from a given calculation for CD3F (methylfluoride-d3)

using model chemistry: wB97X-D/6-31G*

States and conformations

All results from a given calculation for CD₃F (methylfluoride-d3)