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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	-498.798294
Energy at 298.15K
HF Energy	-498.496927
Nuclear repulsion energy	45.159376

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3186	3073
2	A'	1450	1399
3	A'	853	823
4	A'	188	181
5	A"	3335	3217
6	A"	1027	991

Atom	x (Å)	y (Å)	z (Å)
C1	-0.007	1.124	0.000
Cl2	-0.007	-0.588	0.000
H3	0.078	1.623	0.955
H4	0.078	1.623	-0.955

	C1	Cl2	H3	H4
C1		1.7113	1.0811	1.0811
Cl2	1.7113		2.4094	2.4094
H3	1.0811	2.4094		1.9106
H4	1.0811	2.4094	1.9106

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

using model chemistry: CCSD(T)/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	-498.798285
Energy at 298.15K
HF Energy	-498.496844
Nuclear repulsion energy	45.176231

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3189	3076
2	A₁	1450	1399
3	A₁	855	824
4	B₁	148i	143i
5	B₂	3340	3222
6	B₂	1024	988

Atom	y (Å)	z (Å)
C1	0.000	-1.123
Cl2	0.000	0.588
H3	0.956	-1.626
H4	-0.956	-1.626

	C1	Cl2	H3	H4
C1		1.7101	1.0807	1.0807
Cl2	1.7101		2.4112	2.4112
H3	1.0807	2.4112		1.9127
H4	1.0807	2.4112	1.9127

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.490		Br2	C1	H4	117.490
H3	C1	H4	124.157

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.758		Br2	C1	H4	117.758
H3	C1	H4	124.484

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

using model chemistry: CCSD(T)/6-311G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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