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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	-498.905131
Energy at 298.15K
HF Energy	-498.516446
Nuclear repulsion energy	45.353106

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3192	3192
2	A'	1426	1426
3	A'	849	849
4	A'	184	184
5	A"	3341	3341
6	A"	999	999

Atom	x (Å)	y (Å)	z (Å)
C1	-0.006	1.119	0.000
Cl2	-0.006	-0.585	0.000
H3	0.071	1.617	0.951
H4	0.071	1.617	-0.951

	C1	Cl2	H3	H4
C1		1.7039	1.0764	1.0764
Cl2	1.7039		2.3999	2.3999
H3	1.0764	2.3999		1.9022
H4	1.0764	2.3999	1.9022

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

using model chemistry: MP4/daug-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	-498.905125
Energy at 298.15K
HF Energy	-498.516389
Nuclear repulsion energy	45.363760

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3196	3196
2	A₁	1424	1424
3	A₁	850	850
4	B₁	141i	141i
5	B₂	3346	3346
6	B₂	995	995

Atom	y (Å)	z (Å)
C1	0.000	-1.118
Cl2	0.000	0.585
H3	0.952	-1.619
H4	-0.952	-1.619

	C1	Cl2	H3	H4
C1		1.7032	1.0760	1.0760
Cl2	1.7032		2.4010	2.4010
H3	1.0760	2.4010		1.9046
H4	1.0760	2.4010	1.9046

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.564		Br2	C1	H4	117.564
H3	C1	H4	124.148

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.745		Br2	C1	H4	117.745
H3	C1	H4	124.509

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

using model chemistry: MP4/daug-cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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