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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	-498.714176
Energy at 298.15K
HF Energy	-498.459569
Nuclear repulsion energy	45.484549

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3295	3295
2	A'	1503	1503
3	A'	886	886
4	A'	213	213
5	A"	3450	3450
6	A"	1053	1053

Atom	x (Å)	y (Å)	z (Å)
C1	0.007	1.115	0.000
Cl2	0.007	-0.584	0.000
H3	-0.086	1.616	0.945
H4	-0.086	1.616	-0.945

	C1	Cl2	H3	H4
C1		1.6985	1.0737	1.0737
Cl2	1.6985		2.3955	2.3955
H3	1.0737	2.3955		1.8903
H4	1.0737	2.3955	1.8903

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

using model chemistry: ROMP2/6-31G**

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	-498.714166
Energy at 298.15K
HF Energy	-498.459329
Nuclear repulsion energy	45.512420

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3299	3299
2	A₁	1503	1503
3	A₁	889	889
4	B₁	147i	147i
5	B₂	3455	3455
6	B₂	1051	1051

Atom	y (Å)	z (Å)
C1	0.000	-1.113
Cl2	0.000	0.583
H3	0.947	-1.618
H4	-0.947	-1.618

	C1	Cl2	H3	H4
C1		1.6968	1.0733	1.0733
Cl2	1.6968		2.3968	2.3968
H3	1.0733	2.3968		1.8941
H4	1.0733	2.3968	1.8941

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.800		Br2	C1	H4	117.800
H3	C1	H4	123.356

Number	Element	Mulliken
1	C	-0.317
2	Cl	-0.035
3	H	0.176
4	H	0.176

<r²>	31.956
(<r²>)^1/2	5.653

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	118.065		Br2	C1	H4	118.065
H3	C1	H4	123.871

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

using model chemistry: ROMP2/6-31G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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