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	hartrees
Energy at 0K	-500.146515
Energy at 298.15K	-500.144390
HF Energy	-500.146515
Nuclear repulsion energy	50.858814

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2201	2127	20.23
2	A₁	1057	1022	19.32
3	A₁	677	655	23.64
4	E	2361	2281	5.01
4	E	2361	2281	5.01
5	E	1083	1047	3.75
5	E	1083	1047	3.75
6	E	783	756	2.23
6	E	783	756	2.23

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.142
Cl2	0.000	0.000	0.665
H3	0.000	1.031	-1.484
H4	0.893	-0.516	-1.484
H5	-0.893	-0.516	-1.484

	C1	Cl2	H3	H4	H5
C1		1.8064	1.0867	1.0867	1.0867
Cl2	1.8064		2.3831	2.3831	2.3831
H3	1.0867	2.3831		1.7866	1.7866
H4	1.0867	2.3831	1.7866		1.7866
H5	1.0867	2.3831	1.7866	1.7866

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	D3	108.340	Cl2	C1	D4	108.340
Cl2	C1	D5	108.340	D3	C1	D4	110.578
D3	C1	D5	110.578	D4	C1	D5	110.578

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

using model chemistry: B3LYP/6-311G*

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	-0.661
2	Cl	-0.110
3	H	0.257
4	H	0.257
5	H	0.257

	x	y	z	Total
	0.000	0.000	-2.146	2.146
CHELPG
AIM
ESP

<r²>	37.425
(<r²>)^1/2	6.118

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

using model chemistry: B3LYP/6-311G*

States and conformations

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