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	hartrees
Energy at 0K	-497.747038
Energy at 298.15K	-497.745165
HF Energy	-497.747038
Nuclear repulsion energy	50.927697

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3082	2919	11.19
2	A₁	1446	1370	5.71
3	A₁	727	689	26.44
4	E	3176	3008	1.57
4	E	3175	3008	1.59
5	E	1547	1466	10.85
5	E	1547	1466	10.81
6	E	1061	1005	6.52
6	E	1060	1004	6.54

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.139
Cl2	0.000	0.000	0.663
H3	0.000	1.033	-1.482
H4	0.895	-0.517	-1.482
H5	-0.895	-0.517	-1.482

	C1	Cl2	H3	H4	H5
C1		1.8019	1.0886	1.0886	1.0886
Cl2	1.8019		2.3808	2.3808	2.3808
H3	1.0886	2.3808		1.7894	1.7894
H4	1.0886	2.3808	1.7894		1.7894
H5	1.0886	2.3808	1.7894	1.7894

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	D3	108.370	Cl2	C1	D4	108.370
Cl2	C1	D5	108.370	D3	C1	D4	110.549
D3	C1	D5	110.549	D4	C1	D5	110.549

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

using model chemistry: M06-2X/3-21G*

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	-0.668
2	Cl	-0.079
3	H	0.249
4	H	0.249
5	H	0.249

	x	y	z	Total
	0.000	0.000	-2.114	2.114
CHELPG
AIM
ESP

	x	y	z
x	2.230	0.000	0.000
y	0.000	2.228	-0.001
z	0.000	-0.001	4.008

<r²>	37.113
(<r²>)^1/2	6.092

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

using model chemistry: M06-2X/3-21G*

States and conformations

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