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	hartrees
Energy at 0K	-500.081824
Energy at 298.15K	-500.079664
HF Energy	-500.081824
Nuclear repulsion energy	49.467361

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2225	2140	11.26
2	A₁	1050	1010	14.92
3	A₁	628	604	24.49
4	E	2404	2313	3.29
4	E	2404	2313	3.29
5	E	1103	1061	5.50
5	E	1103	1061	5.50
6	E	767	738	1.42
6	E	767	738	1.42

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.191
Cl2	0.000	0.000	0.687
H3	0.000	1.039	-1.513
H4	0.899	-0.519	-1.513
H5	-0.899	-0.519	-1.513

	C1	Cl2	H3	H4	H5
C1		1.8785	1.0873	1.0873	1.0873
Cl2	1.8785		2.4333	2.4333	2.4333
H3	1.0873	2.4333		1.7988	1.7988
H4	1.0873	2.4333	1.7988		1.7988
H5	1.0873	2.4333	1.7988	1.7988

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	D3	107.227	Cl2	C1	D4	107.227
Cl2	C1	D5	107.227	D3	C1	D4	111.619
D3	C1	D5	111.619	D4	C1	D5	111.619

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

using model chemistry: B3LYP/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	-0.536
2	Cl	-0.069
3	H	0.202
4	H	0.202
5	H	0.202

	x	y	z	Total
	0.000	0.000	-2.482	2.482
CHELPG
AIM
ESP

<r²>	38.686
(<r²>)^1/2	6.220

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

using model chemistry: B3LYP/6-31G

States and conformations

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