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	hartrees
Energy at 0K	-139.683245
Energy at 298.15K	-139.681252
HF Energy	-139.683245
Nuclear repulsion energy	37.378166

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2196	2196	22.22
2	A₁	1199	1199	72.89
3	A₁	1025	1025	30.83
4	E	2344	2344	24.31
5	E	2344	2344	24.33
6	E	1065	1065	0.92
7	E	1065	1065	0.90
8	E	920	920	2.54
9	E	920	920	2.58

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.627
F2	0.000	0.000	0.748
H3	0.000	1.038	-0.992
H4	0.899	-0.519	-0.992
H5	-0.899	-0.519	-0.992

	C1	F2	H3	H4	H5
C1		1.3749	1.1000	1.1000	1.1000
F2	1.3749		2.0261	2.0261	2.0261
H3	1.1000	2.0261		1.7972	1.7972
H4	1.1000	2.0261	1.7972		1.7972
H5	1.1000	2.0261	1.7972	1.7972

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	D3	109.400	F2	C1	D4	109.400
F2	C1	D5	109.400	D3	C1	D4	109.543
D3	C1	D5	109.543	D4	C1	D5	109.542

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

using model chemistry: M06-2X/cc-pVDZ

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	0.150
2	F	-0.264
3	H	0.038
4	H	0.038
5	H	0.038

	x	y	z	Total
	0.000	0.000	-1.777	1.777
CHELPG
AIM
ESP

	x	y	z
x	1.902	0.000	0.000
y	0.000	1.897	0.005
z	0.000	0.005	1.924

<r²>	20.966
(<r²>)^1/2	4.579

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

using model chemistry: M06-2X/cc-pVDZ

States and conformations

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