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	hartrees
Energy at 0K	-499.869219
Energy at 298.15K	-499.867031
HF Energy	-499.869219
Nuclear repulsion energy	50.736972

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2146	2132	16.23
2	A₁	974	968	12.88
3	A₁	681	677	17.65
4	E	2313	2299	2.27
4	E	2313	2299	2.28
5	E	1008	1002	2.99
5	E	1008	1002	2.99
6	E	734	730	0.59
6	E	734	730	0.59

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.140
Cl2	0.000	0.000	0.664
H3	0.000	1.046	-1.484
H4	0.906	-0.523	-1.484
H5	-0.906	-0.523	-1.484

	C1	Cl2	H3	H4	H5
C1		1.8039	1.1016	1.1016	1.1016
Cl2	1.8039		2.3898	2.3898	2.3898
H3	1.1016	2.3898		1.8123	1.8123
H4	1.1016	2.3898	1.8123		1.8123
H5	1.1016	2.3898	1.8123	1.8123

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	D3	108.228	Cl2	C1	D4	108.228
Cl2	C1	D5	108.228	D3	C1	D4	110.686
D3	C1	D5	110.686	D4	C1	D5	110.686

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

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

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	0.381
2	Cl	-0.112
3	H	-0.090
4	H	-0.090
5	H	-0.090

	x	y	z	Total
	0.000	0.000	-1.941	1.941
CHELPG
AIM
ESP

<r²>	37.396
(<r²>)^1/2	6.115

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

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

States and conformations

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