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State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS	²A^'
1	2	yes	C2V	²B₁

	hartrees
Energy at 0K	-499.074411
Energy at 298.15K
HF Energy	-498.509088
Nuclear repulsion energy	45.537084

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3193	3193
2	A'	1446	1446
3	A'	854	854
4	A'	179	179
5	A"	3338	3338
6	A"	1011	1011

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	1.113	0.000
Cl2	-0.000	-0.583	0.000
H3	0.000	1.616	0.948
H4	0.000	1.616	-0.948

	C1	Cl2	H3	H4
C1		1.6957	1.0737	1.0737
Cl2	1.6957		2.3949	2.3949
H3	1.0737	2.3949		1.8966
H4	1.0737	2.3949	1.8966

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

using model chemistry: QCISD(T)=FULL/Def2TZVPP

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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Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3192	3192
2	A₁	1447	1447
3	A₁	854	854
4	B₁	180	180
5	B₂	3336	3336
6	B₂	1011	1011

Atom	y (Å)	z (Å)
C1	0.000	-1.113
Cl2	0.000	0.583
H3	0.948	-1.617
H4	-0.948	-1.617

	C1	Cl2	H3	H4
C1		1.6958	1.0738	1.0738
Cl2	1.6958		2.3953	2.3953
H3	1.0738	2.3953		1.8966
H4	1.0738	2.3953	1.8966

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.963		Br2	C1	H4	117.963
H3	C1	H4	124.074

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.977		Br2	C1	H4	117.977
H3	C1	H4	124.045

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

using model chemistry: QCISD(T)=FULL/Def2TZVPP

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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