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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	-498.836655
Energy at 298.15K
HF Energy	-498.492887
Nuclear repulsion energy	45.267882

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3225	3225	8.66
2	A'	1467	1467	10.61
3	A'	866	866	36.63
4	A'	226	226	87.36
5	A"	3377	3377	0.27
6	A"	1041	1041	0.81

Atom	x (Å)	y (Å)	z (Å)
C1	-0.008	1.121	0.000
Cl2	-0.008	-0.586	0.000
H3	0.089	1.619	0.951
H4	0.089	1.619	-0.951

	C1	Cl2	H3	H4
C1		1.7075	1.0777	1.0777
Cl2	1.7075		2.4033	2.4033
H3	1.0777	2.4033		1.9024
H4	1.0777	2.4033	1.9024

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	-498.836641
Energy at 298.15K
HF Energy	-498.492751
Nuclear repulsion energy	45.283449

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3229	3229	7.94
2	A₁	1467	1467	10.81
3	A₁	868	868	35.81
4	B₁	163i	163i	94.76
5	B₂	3383	3383	0.14
6	B₂	1038	1038	0.85

Atom	y (Å)	z (Å)
C1	0.000	-1.120
Cl2	0.000	0.586
H3	0.953	-1.623
H4	-0.953	-1.623

	C1	Cl2	H3	H4
C1		1.7063	1.0773	1.0773
Cl2	1.7063		2.4057	2.4057
H3	1.0773	2.4057		1.9058
H4	1.0773	2.4057	1.9058

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.485		Br2	C1	H4	117.485
H3	C1	H4	123.907

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.809		Br2	C1	H4	117.809
H3	C1	H4	124.383

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)