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	hartrees
Energy at 0K	-500.076069
Energy at 298.15K	-500.073940
HF Energy	-500.076069
Nuclear repulsion energy	49.902104

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2242	2123	11.20
2	A₁	1064	1007	11.63
3	A₁	661	625	23.21
4	E	2426	2296	2.31
4	E	2426	2296	2.31
5	E	1107	1048	6.64
5	E	1107	1048	6.64
6	E	782	740	1.70
6	E	782	740	1.70

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.176
Cl2	0.000	0.000	0.680
H3	0.000	1.036	-1.503
H4	0.897	-0.518	-1.503
H5	-0.897	-0.518	-1.503

	C1	Cl2	H3	H4	H5
C1		1.8563	1.0859	1.0859	1.0859
Cl2	1.8563		2.4164	2.4164	2.4164
H3	1.0859	2.4164		1.7935	1.7935
H4	1.0859	2.4164	1.7935		1.7935
H5	1.0859	2.4164	1.7935	1.7935

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	D3	107.524	Cl2	C1	D4	107.524
Cl2	C1	D5	107.524	D3	C1	D4	111.346
D3	C1	D5	111.346	D4	C1	D5	111.346

All results from a given calculation for CD₃Cl (methyl chloride d3)

using model chemistry: mPW1PW91/6-31G

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	-0.632
2	Cl	-0.051
3	H	0.228
4	H	0.228
5	H	0.228

	x	y	z	Total
	0.000	0.000	-2.471	2.471
CHELPG
AIM
ESP

<r²>	38.164
(<r²>)^1/2	6.178

All results from a given calculation for CD3Cl (methyl chloride d3)

using model chemistry: mPW1PW91/6-31G

States and conformations

All results from a given calculation for CD₃Cl (methyl chloride d3)