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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	²A^'
1	2	no	C2V	²B₁

	hartrees
Energy at 0K	-498.851644
Energy at 298.15K
HF Energy	-498.515241
Nuclear repulsion energy	45.585698

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3238	3074	6.90
2	A'	1454	1380	11.76
3	A'	873	829	35.98
4	A'	132	125	68.84
5	A"	3394	3222	0.44
6	A"	1020	968	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	-0.005	1.112	0.000
Cl2	-0.005	-0.582	0.000
H3	0.052	1.612	0.947
H4	0.052	1.612	-0.947

	C1	Cl2	H3	H4
C1		1.6941	1.0728	1.0728
Cl2	1.6941		2.3906	2.3906
H3	1.0728	2.3906		1.8950
H4	1.0728	2.3906	1.8950

All results from a given calculation for CH₂Cl (chloromethyl radical)

using model chemistry: MP2/cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-498.851642
Energy at 298.15K
HF Energy	-498.515205
Nuclear repulsion energy	45.594516

Atom	y (Å)	z (Å)
C1	0.000	-1.112
Cl2	0.000	0.582
H3	0.948	-1.613
H4	-0.948	-1.613

	C1	Cl2	H3	H4
C1		1.6936	1.0726	1.0726
Cl2	1.6936		2.3911	2.3911
H3	1.0726	2.3911		1.8963
H4	1.0726	2.3911	1.8963

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.779		Br2	C1	H4	117.779
H3	C1	H4	124.054

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.876		Br2	C1	H4	117.876
H3	C1	H4	124.248

All results from a given calculation for CH2Cl (chloromethyl radical)

using model chemistry: MP2/cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

All results from a given calculation for CH₂Cl (chloromethyl radical)