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	hartrees
Energy at 0K	-499.888031
Energy at 298.15K	-499.885932
HF Energy	-499.888031
Nuclear repulsion energy	51.326515

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2228	2117	16.38
2	A₁	1073	1020	17.13
3	A₁	726	690	19.92
4	E	2391	2272	2.72
4	E	2391	2272	2.72
5	E	1092	1038	4.09
5	E	1092	1038	4.09
6	E	794	754	1.38
6	E	794	754	1.38

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.124
Cl2	0.000	0.000	0.657
H3	0.000	1.032	-1.475
H4	0.894	-0.516	-1.475
H5	-0.894	-0.516	-1.475

	C1	Cl2	H3	H4	H5
C1		1.7807	1.0904	1.0904	1.0904
Cl2	1.7807		2.3691	2.3691	2.3691
H3	1.0904	2.3691		1.7877	1.7877
H4	1.0904	2.3691	1.7877		1.7877
H5	1.0904	2.3691	1.7877	1.7877

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	D3	108.820	Cl2	C1	D4	108.820
Cl2	C1	D5	108.820	D3	C1	D4	110.115
D3	C1	D5	110.115	D4	C1	D5	110.115

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

using model chemistry: PBE1PBE/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	-0.607
2	Cl	-0.072
3	H	0.227
4	H	0.227
5	H	0.227

	x	y	z	Total
	0.000	0.000	-2.061	2.061
CHELPG
AIM
ESP

<r²>	36.589
(<r²>)^1/2	6.049

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

using model chemistry: PBE1PBE/6-31G*

States and conformations

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