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	hartrees
Energy at 0K	-499.962819
Energy at 298.15K	-499.960706
HF Energy	-499.962819
Nuclear repulsion energy	51.424794

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2207	2121	16.17
2	A₁	1040	999	13.70
3	A₁	715	687	18.79
4	E	2366	2274	2.58
4	E	2366	2274	2.58
5	E	1070	1028	3.48
5	E	1070	1028	3.48
6	E	774	744	0.70
6	E	774	744	0.70

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.124
Cl2	0.000	0.000	0.656
H3	0.000	1.030	-1.469
H4	0.892	-0.515	-1.469
H5	-0.892	-0.515	-1.469

	C1	Cl2	H3	H4	H5
C1		1.7794	1.0861	1.0861	1.0861
Cl2	1.7794		2.3609	2.3609	2.3609
H3	1.0861	2.3609		1.7837	1.7837
H4	1.0861	2.3609	1.7837		1.7837
H5	1.0861	2.3609	1.7837	1.7837

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	D3	108.526	Cl2	C1	D4	108.526
Cl2	C1	D5	108.526	D3	C1	D4	110.399
D3	C1	D5	110.399	D4	C1	D5	110.399

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

using model chemistry: HSEh1PBE/cc-pVTZ

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	-0.198
2	Cl	-0.166
3	H	0.121
4	H	0.121
5	H	0.121

	x	y	z	Total
	0.000	0.000	-1.939	1.939
CHELPG
AIM
ESP

<r²>	36.537
(<r²>)^1/2	6.045

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

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

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