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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	-498.741486
Energy at 298.15K
HF Energy	-498.481188
Nuclear repulsion energy	45.154405

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3231	3231
2	A'	1436	1436
3	A'	873	873
4	A'	253	253
5	A"	3389	3389
6	A"	1011	1011

Atom	x (Å)	y (Å)	z (Å)
C1	-0.009	1.122	0.000
Cl2	-0.009	-0.587	0.000
H3	0.109	1.624	0.959
H4	0.109	1.624	-0.959

	C1	Cl2	H3	H4
C1		1.7086	1.0890	1.0890
Cl2	1.7086		2.4131	2.4131
H3	1.0890	2.4131		1.9175
H4	1.0890	2.4131	1.9175

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

using model chemistry: ROMP2/cc-pVDZ

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	-498.741463
Energy at 298.15K
HF Energy	-498.480795
Nuclear repulsion energy	45.177082

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3238	3238
2	A₁	1437	1437
3	A₁	876	876
4	B₁	175i	175i
5	B₂	3398	3398
6	B₂	1007	1007

Atom	y (Å)	z (Å)
C1	0.000	-1.120
Cl2	0.000	0.587
H3	0.962	-1.630
H4	-0.962	-1.630

	C1	Cl2	H3	H4
C1		1.7069	1.0884	1.0884
Cl2	1.7069		2.4164	2.4164
H3	1.0884	2.4164		1.9230
H4	1.0884	2.4164	1.9230

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.489		Br2	C1	H4	117.489
H3	C1	H4	123.379

Number	Element	Mulliken
1	C	-0.094
2	Cl	-0.113
3	H	0.103
4	H	0.103

<r²>	32.222
(<r²>)^1/2	5.676

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.939		Br2	C1	H4	117.939
H3	C1	H4	124.122

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

using model chemistry: ROMP2/cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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