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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	-21.519774
Energy at 298.15K
HF Energy	-21.287486
Nuclear repulsion energy	15.789987

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3227	3064	21.06
2	A'	1458	1384	16.41
3	A'	865	821	45.68
4	A'	457	434	92.29
5	A"	3385	3214	5.96
6	A"	1033	981	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	-0.015	1.137	0.000
Cl2	-0.015	-0.592	0.000
H3	0.178	1.622	0.958
H4	0.178	1.622	-0.958

	C1	Cl2	H3	H4
C1		1.7285	1.0910	1.0910
Cl2	1.7285		2.4200	2.4200
H3	1.0910	2.4200		1.9155
H4	1.0910	2.4200	1.9155

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

using model chemistry: MP2/CEP-31G*

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	-21.519546
Energy at 298.15K
HF Energy	-21.287036
Nuclear repulsion energy	15.803525

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3242	3078	17.16
2	A₁	1458	1384	17.27
3	A₁	872	828	42.36
4	B₁	341i	323i	140.41
5	B₂	3408	3236	2.97
6	B₂	1021	970	0.29

Atom	y (Å)	z (Å)
C1	0.000	-1.132
Cl2	0.000	0.592
H3	0.965	-1.637
H4	-0.965	-1.637

	C1	Cl2	H3	H4
C1		1.7243	1.0893	1.0893
Cl2	1.7243		2.4291	2.4291
H3	1.0893	2.4291		1.9305
H4	1.0893	2.4291	1.9305

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	116.425		Br2	C1	H4	116.425
H3	C1	H4	122.760

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.607		Br2	C1	H4	117.607
H3	C1	H4	124.785

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

using model chemistry: MP2/CEP-31G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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