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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	-498.500232
Energy at 298.15K	-498.501406
HF Energy	-498.500232
Nuclear repulsion energy	44.957141

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3306	3003	11.44
2	A'	1524	1384	22.61
3	A'	848	771	49.11
4	A'	466	423	52.36
5	A"	3459	3143	0.50
6	A"	1074	976	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	-0.015	1.137	0.000
Cl2	-0.015	-0.591	0.000
H3	0.169	1.612	0.940
H4	0.169	1.612	-0.940

	C1	Cl2	H3	H4
C1		1.7274	1.0695	1.0695
Cl2	1.7274		2.4019	2.4019
H3	1.0695	2.4019		1.8806
H4	1.0695	2.4019	1.8806

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

using model chemistry: HF/TZVP

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	-498.500023
Energy at 298.15K
HF Energy	-498.500023
Nuclear repulsion energy	45.012289

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	3317	3014	8.48	108.68	0.13	0.23
2	A₁	1521	1382	23.52
3	A₁	853	775	45.36
4	B₁	343i	311i	77.59
5	B₂	3479	3161	0.02
6	B₂	1061	964	0.06

Atom	y (Å)	z (Å)
C1	0.000	-1.132
Cl2	0.000	0.591
H3	0.947	-1.626
H4	-0.947	-1.626

	C1	Cl2	H3	H4
C1		1.7232	1.0680	1.0680
Cl2	1.7232		2.4105	2.4105
H3	1.0680	2.4105		1.8944
H4	1.0680	2.4105	1.8944

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	116.379		Br2	C1	H4	116.379
H3	C1	H4	123.098

Number	Element	Mulliken
1	C	-0.137
2	Cl	-0.122
3	H	0.130
4	H	0.130

	x	y	z	Total
	0.326	1.603	0.000	1.635
CHELPG
AIM
ESP

	x	y	z
x	2.006	0.069	0.000
y	0.069	4.172	0.000
z	0.000	0.000	2.432

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

using model chemistry: HF/TZVP

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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