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

	hartrees
Energy at 0K	-957.870101
Energy at 298.15K
HF Energy	-957.408977
Nuclear repulsion energy	124.526383

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3310	3234
2	A₁	774	756
3	A₁	319	312
4	B₁	425i	415i
5	B₂	1299	1269
6	B₂	960	938

Atom	y (Å)	z (Å)
C1	0.000	0.684
H2	0.000	1.772
Cl3	1.488	-0.173
Cl4	-1.488	-0.173

	C1	H2	Cl3	Cl4
C1		1.0884	1.7171	1.7171
H2	1.0884		2.4491	2.4491
Cl3	1.7171	2.4491		2.9761
Cl4	1.7171	2.4491	2.9761

All results from a given calculation for CHCl₂ (dichloromethyl radical)

using model chemistry: MP4/aug-cc-pVDZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

	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	-957.872078
Energy at 298.15K	-957.872939
HF Energy	-957.411099
Nuclear repulsion energy	124.224670

Atom	x (Å)	y (Å)	z (Å)
C1	0.014	0.719	0.000
H2	-0.576	1.640	0.000
Cl3	0.014	-0.175	1.483
Cl4	0.014	-0.175	-1.483

	C1	H2	Cl3	Cl4
C1		1.0941	1.7318	1.7318
H2	1.0941		2.4171	2.4171
Cl3	1.7318	2.4171		2.9670
Cl4	1.7318	2.4171	2.9670

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	119.934		Cl3	C1	Cl4	120.133
Cl4	C1	H2	119.934

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	115.749		Cl3	C1	Cl4	117.877
Cl4	C1	H2	115.749

All results from a given calculation for CHCl2 (dichloromethyl radical)

using model chemistry: MP4/aug-cc-pVDZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for CHCl₂ (dichloromethyl radical)