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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	-498.904039
Energy at 298.15K
HF Energy	-498.516286
Nuclear repulsion energy	45.350384

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3193	3107
2	A'	1423	1385
3	A'	848	826
4	A'	177	172
5	A"	3343	3253
6	A"	999	972

Atom	x (Å)	y (Å)	z (Å)
C1	0.006	1.119	0.000
Cl2	0.006	-0.585	0.000
H3	-0.072	1.617	0.951
H4	-0.072	1.617	-0.951

	C1	Cl2	H3	H4
C1		1.7041	1.0763	1.0763
Cl2	1.7041		2.3996	2.3996
H3	1.0763	2.3996		1.9023
H4	1.0763	2.3996	1.9023

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

using model chemistry: MP4/aug-cc-pVTZ

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	-498.904032
Energy at 298.15K
HF Energy	-498.516219
Nuclear repulsion energy	45.362927

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3195	3109
2	A₁	1422	1384
3	A₁	850	827
4	B₁	144i	141i
5	B₂	3346	3256
6	B₂	997	970

Atom	y (Å)	z (Å)
C1	0.000	-1.118
Cl2	0.000	0.585
H3	0.953	-1.618
H4	-0.953	-1.618

	C1	Cl2	H3	H4
C1		1.7032	1.0761	1.0761
Cl2	1.7032		2.4007	2.4007
H3	1.0761	2.4007		1.9054
H4	1.0761	2.4007	1.9054

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.532		Br2	C1	H4	117.532
H3	C1	H4	124.190

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.706		Br2	C1	H4	117.706
H3	C1	H4	124.588

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

using model chemistry: MP4/aug-cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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