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	hartrees
Energy at 0K	-139.642272
Energy at 298.15K	-139.640277
HF Energy	-139.642272
Nuclear repulsion energy	36.682680

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2216	2216	13.52
2	A₁	1187	1187	25.66
3	A₁	1008	1008	38.24
4	E	2368	2368	19.93
5	E	2368	2368	20.09
6	E	1121	1121	1.88
7	E	1121	1121	1.87
8	E	905	905	1.31
9	E	905	905	1.31

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.653
F2	0.000	0.000	0.769
H3	0.000	1.032	-1.003
H4	0.894	-0.516	-1.003
H5	-0.894	-0.516	-1.003

	C1	F2	H3	H4	H5
C1		1.4222	1.0902	1.0902	1.0902
F2	1.4222		2.0513	2.0513	2.0513
H3	1.0902	2.0513		1.7882	1.7882
H4	1.0902	2.0513	1.7882		1.7882
H5	1.0902	2.0513	1.7882	1.7882

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	D3	108.745	F2	C1	D4	108.745
F2	C1	D5	108.745	D3	C1	D4	110.187
D3	C1	D5	110.187	D4	C1	D5	110.188

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	-0.106
2	F	-0.377
3	H	0.161
4	H	0.161
5	H	0.161

	x	y	z	Total
	0.000	0.000	-2.306	2.306
CHELPG
AIM
ESP

	x	y	z
x	1.716	0.000	0.000
y	0.000	1.713	0.002
z	0.000	0.002	1.826

<r²>	21.529
(<r²>)^1/2	4.640

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)