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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	-496.368874
Energy at 298.15K
HF Energy	-496.160285
Nuclear repulsion energy	44.986106

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3240	3240
2	A'	1513	1513
3	A'	814	814
4	A'	283	283
5	A"	3391	3391
6	A"	1060	1060

Atom	x (Å)	y (Å)	z (Å)
C1	-0.009	1.130	0.000
Cl2	-0.009	-0.590	0.000
H3	0.109	1.628	0.948
H4	0.109	1.628	-0.948

	C1	Cl2	H3	H4
C1		1.7210	1.0773	1.0773
Cl2	1.7210		2.4154	2.4154
H3	1.0773	2.4154		1.8965
H4	1.0773	2.4154	1.8965

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

using model chemistry: ROMP2/3-21G

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	-496.368845
Energy at 298.15K
HF Energy	-496.160083
Nuclear repulsion energy	45.023928

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3247	3247
2	A₁	1512	1512
3	A₁	817	817
4	B₁	200i	200i
5	B₂	3401	3401
6	B₂	1055	1055

Atom	y (Å)	z (Å)
C1	0.000	-1.128
Cl2	0.000	0.590
H3	0.951	-1.633
H4	-0.951	-1.633

	C1	Cl2	H3	H4
C1		1.7186	1.0765	1.0765
Cl2	1.7186		2.4181	2.4181
H3	1.0765	2.4181		1.9018
H4	1.0765	2.4181	1.9018

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.497		Br2	C1	H4	117.497
H3	C1	H4	123.331

Number	Element	Mulliken
1	C	-0.466
2	Cl	-0.041
3	H	0.253
4	H	0.253

<r²>	32.516
(<r²>)^1/2	5.702

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.957		Br2	C1	H4	117.957
H3	C1	H4	124.087

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

using model chemistry: ROMP2/3-21G

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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