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	hartrees
Energy at 0K	-139.671108
Energy at 298.15K	-139.669131
HF Energy	-139.671108
Nuclear repulsion energy	37.458174

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2209	2092	22.71
2	A₁	1235	1170	66.68
3	A₁	1043	988	32.13
4	E	2351	2227	27.59
5	E	2351	2226	27.73
6	E	1111	1052	0.36
7	E	1111	1052	0.34
8	E	936	886	1.89
9	E	936	886	1.90

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.626
F2	0.000	0.000	0.748
H3	0.000	1.032	-0.990
H4	0.894	-0.516	-0.990
H5	-0.894	-0.516	-0.990

	C1	F2	H3	H4	H5
C1		1.3741	1.0941	1.0941	1.0941
F2	1.3741		2.0212	2.0212	2.0212
H3	1.0941	2.0212		1.7872	1.7872
H4	1.0941	2.0212	1.7872		1.7872
H5	1.0941	2.0212	1.7872	1.7872

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	D3	109.425	F2	C1	D4	109.425
F2	C1	D5	109.425	D3	C1	D4	109.517
D3	C1	D5	109.517	D4	C1	D5	109.517

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

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	-0.140
2	F	-0.324
3	H	0.155
4	H	0.155
5	H	0.155

	x	y	z	Total
	0.000	0.000	-1.761	1.761
CHELPG
AIM
ESP

	x	y	z
x	1.914	0.000	0.000
y	0.000	1.907	0.003
z	0.000	0.003	1.842

<r²>	20.898
(<r²>)^1/2	4.571

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

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

States and conformations

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