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	hartrees
Energy at 0K	-500.165805
Energy at 298.15K	-500.163674
HF Energy	-500.165805
Nuclear repulsion energy	50.998024

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2196	2125	16.33
2	A₁	1035	1002	14.76
3	A₁	679	656	20.96
4	E	2353	2277	2.27
4	E	2353	2277	2.27
5	E	1074	1039	3.02
5	E	1074	1039	3.02
6	E	769	744	0.35
6	E	769	744	0.35

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.139
Cl2	0.000	0.000	0.663
H3	0.000	1.030	-1.477
H4	0.892	-0.515	-1.477
H5	-0.892	-0.515	-1.477

	C1	Cl2	H3	H4	H5
C1		1.8015	1.0845	1.0845	1.0845
Cl2	1.8015		2.3750	2.3750	2.3750
H3	1.0845	2.3750		1.7846	1.7846
H4	1.0845	2.3750	1.7846		1.7846
H5	1.0845	2.3750	1.7846	1.7846

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	D3	108.177	Cl2	C1	D4	108.177
Cl2	C1	D5	108.177	D3	C1	D4	110.734
D3	C1	D5	110.734	D4	C1	D5	110.734

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

using model chemistry: B3LYP/aug-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	-0.511
2	Cl	-0.185
3	H	0.232
4	H	0.232
5	H	0.232

	x	y	z	Total
	0.000	0.000	-1.986	1.986
CHELPG
AIM
ESP

<r²>	37.154
(<r²>)^1/2	6.095

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

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

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