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	hartrees
Energy at 0K	-498.730064
Energy at 298.15K	-498.727919
HF Energy	-498.730064
Nuclear repulsion energy	51.380762

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2164	2124	13.17
2	A₁	1026	1007	10.93
3	A₁	725	712	15.37
4	E	2322	2278	1.14
4	E	2322	2278	1.14
5	E	1043	1024	5.76
5	E	1043	1024	5.76
6	E	762	748	2.40
6	E	762	748	2.40

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.117
Cl2	0.000	0.000	0.655
H3	0.000	1.039	-1.478
H4	0.899	-0.519	-1.478
H5	-0.899	-0.519	-1.478

	C1	Cl2	H3	H4	H5
C1		1.7720	1.0996	1.0996	1.0996
Cl2	1.7720		2.3725	2.3725	2.3725
H3	1.0996	2.3725		1.7989	1.7989
H4	1.0996	2.3725	1.7989		1.7989
H5	1.0996	2.3725	1.7989	1.7989

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	D3	109.172	Cl2	C1	D4	109.172
Cl2	C1	D5	109.172	D3	C1	D4	109.769
D3	C1	D5	109.769	D4	C1	D5	109.769

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

using model chemistry: LSDA/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	-0.636
2	Cl	-0.058
3	H	0.232
4	H	0.232
5	H	0.232

	x	y	z	Total
	0.000	0.000	-1.998	1.998
CHELPG
AIM
ESP

<r²>	36.525
(<r²>)^1/2	6.044

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

using model chemistry: LSDA/6-31G*

States and conformations

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