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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	-498.845771
Energy at 298.15K
HF Energy	-498.500014
Nuclear repulsion energy	45.049320

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3201	3060
2	A'	1457	1393
3	A'	837	801
4	A'	233	223
5	A"	3353	3206
6	A"	1023	978

Atom	x (Å)	y (Å)	z (Å)
C1	-0.008	1.129	0.000
Cl2	-0.008	-0.590	0.000
H3	0.092	1.624	0.951
H4	0.092	1.624	-0.951

	C1	Cl2	H3	H4
C1		1.7183	1.0767	1.0767
Cl2	1.7183		2.4115	2.4115
H3	1.0767	2.4115		1.9012
H4	1.0767	2.4115	1.9012

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

using model chemistry: CCSD(T)=FULL/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	-498.845756
Energy at 298.15K
HF Energy	-498.499910
Nuclear repulsion energy	45.064523

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3205	3064
2	A₁	1458	1393
3	A₁	839	802
4	B₁	167i	160i
5	B₂	3360	3212
6	B₂	1020	975

Atom	y (Å)	z (Å)
C1	0.000	-1.128
Cl2	0.000	0.590
H3	0.953	-1.628
H4	-0.953	-1.628

	C1	Cl2	H3	H4
C1		1.7171	1.0763	1.0763
Cl2	1.7171		2.4139	2.4139
H3	1.0763	2.4139		1.9053
H4	1.0763	2.4139	1.9053

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.407		Br2	C1	H4	117.407
H3	C1	H4	123.980

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.732		Br2	C1	H4	117.732
H3	C1	H4	124.535

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

using model chemistry: CCSD(T)=FULL/TZVP

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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