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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	-498.851194
Energy at 298.15K
HF Energy	-498.515337
Nuclear repulsion energy	45.500774

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3259	3031	6.83
2	A'	1472	1369	13.16
3	A'	869	808	33.89
4	A'	140	130	65.52
5	A"	3410	3171	0.08
6	A"	1027	955	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	-0.004	1.115	0.000
Cl2	-0.004	-0.584	0.000
H3	0.051	1.615	0.945
H4	0.051	1.615	-0.945

	C1	Cl2	H3	H4
C1		1.6989	1.0704	1.0704
Cl2	1.6989		2.3936	2.3936
H3	1.0704	2.3936		1.8901
H4	1.0704	2.3936	1.8901

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

using model chemistry: CISD/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	-498.851193
Energy at 298.15K
HF Energy	-498.515302
Nuclear repulsion energy	45.506653

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3261	3032	6.62
2	A₁	1472	1369	13.25
3	A₁	869	808	33.62
4	B₁	82i	76i	67.19
5	B₂	3412	3173	0.11
6	B₂	1026	954	0.02

Atom	y (Å)	z (Å)
C1	0.000	-1.115
Cl2	0.000	0.584
H3	0.946	-1.616
H4	-0.946	-1.616

	C1	Cl2	H3	H4
C1		1.6985	1.0703	1.0703
Cl2	1.6985		2.3944	2.3944
H3	1.0703	2.3944		1.8913
H4	1.0703	2.3944	1.8913

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.823		Br2	C1	H4	117.823
H3	C1	H4	123.975

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.927		Br2	C1	H4	117.927
H3	C1	H4	124.146

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

using model chemistry: CISD/cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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