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	hartrees
Energy at 0K	-497.636725
Energy at 298.15K	-497.634500
HF Energy	-497.636725
Nuclear repulsion energy	48.579797

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2169	2157	7.68
2	A₁	1008	1003	13.97
3	A₁	582	579	23.01
4	E	2341	2328	2.63
4	E	2341	2328	2.63
5	E	1088	1082	4.70
5	E	1088	1082	4.70
6	E	727	723	1.43
6	E	727	723	1.43

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.223
Cl2	0.000	0.000	0.701
H3	0.000	1.050	-1.529
H4	0.909	-0.525	-1.529
H5	-0.909	-0.525	-1.529

	C1	Cl2	H3	H4	H5
C1		1.9243	1.0936	1.0936	1.0936
Cl2	1.9243		2.4653	2.4653	2.4653
H3	1.0936	2.4653		1.8184	1.8184
H4	1.0936	2.4653	1.8184		1.8184
H5	1.0936	2.4653	1.8184	1.8184

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	D3	106.266	Cl2	C1	D4	106.266
Cl2	C1	D5	106.266	D3	C1	D4	112.477
D3	C1	D5	112.477	D4	C1	D5	112.477

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

using model chemistry: BLYP/3-21G

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	-0.651
2	Cl	-0.073
3	H	0.241
4	H	0.241
5	H	0.241

	x	y	z	Total
	0.000	0.000	-2.452	2.452
CHELPG
AIM
ESP

<r²>	39.725
(<r²>)^1/2	6.303

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

using model chemistry: BLYP/3-21G

States and conformations

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