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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	-498.853427
Energy at 298.15K
HF Energy	-498.496982
Nuclear repulsion energy	45.316499

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3242	3242	8.35
2	A'	1472	1472	14.31
3	A'	871	871	36.10
4	A'	210	210	76.37
5	A"	3393	3393	0.26
6	A"	1042	1042	0.53

Atom	x (Å)	y (Å)	z (Å)
C1	-0.007	1.120	0.000
Cl2	-0.007	-0.586	0.000
H3	0.083	1.618	0.951
H4	0.083	1.618	-0.951

	C1	Cl2	H3	H4
C1		1.7053	1.0773	1.0773
Cl2	1.7053		2.4019	2.4019
H3	1.0773	2.4019		1.9013
H4	1.0773	2.4019	1.9013

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

using model chemistry: MP3=FULL/6-311G**

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	-498.853418
Energy at 298.15K
HF Energy	-498.496889
Nuclear repulsion energy	45.330336

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3246	3246	7.71
2	A₁	1472	1472	14.49
3	A₁	873	873	35.44
4	B₁	148i	148i	82.01
5	B₂	3398	3398	0.14
6	B₂	1039	1039	0.57

Atom	y (Å)	z (Å)
C1	0.000	-1.119
Cl2	0.000	0.586
H3	0.952	-1.622
H4	-0.952	-1.622

	C1	Cl2	H3	H4
C1		1.7043	1.0769	1.0769
Cl2	1.7043		2.4039	2.4039
H3	1.0769	2.4039		1.9043
H4	1.0769	2.4039	1.9043

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.575		Br2	C1	H4	117.575
H3	C1	H4	123.887

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.851		Br2	C1	H4	117.851
H3	C1	H4	124.298

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

using model chemistry: MP3=FULL/6-311G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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