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	hartrees
Energy at 0K	-139.693751
Energy at 298.15K
HF Energy	-139.693751
Nuclear repulsion energy	36.905177

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.633
F2	0.000	0.000	0.760
H3	0.000	1.037	-1.015
H4	0.898	-0.519	-1.015
H5	-0.898	-0.519	-1.015

	C1	F2	H3	H4	H5
C1		1.3935	1.1053	1.1053	1.1053
F2	1.3935		2.0561	2.0561	2.0561
H3	1.1053	2.0561		1.7965	1.7965
H4	1.1053	2.0561	1.7965		1.7965
H5	1.1053	2.0561	1.7965	1.7965

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	D3	110.206	F2	C1	D4	110.206
F2	C1	D5	110.206	D3	C1	D4	108.727
D3	C1	D5	108.727	D4	C1	D5	108.727

Number	Element	Mulliken
1	C	-0.108
2	F	-0.285
3	H	0.131
4	H	0.131
5	H	0.131

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

using model chemistry: BLYP/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>	21.350
(<r²>)^1/2	4.621

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

using model chemistry: BLYP/6-31G*

States and conformations

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