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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2V	³B₁
2	1	no	C2V	¹A₁
2	2	yes	CS	¹A^'

	hartrees
Energy at 0K	-1817.860247
Energy at 298.15K
HF Energy	-1817.742978
Nuclear repulsion energy	67.526997

Atom	y (Å)	z (Å)
Zn1	0.000	0.436
C2	0.000	-1.486
H3	0.909	-2.085
H4	-0.909	-2.085

	Zn1	C2	H3	H4
Zn1		1.9221	2.6801	2.6801
C2	1.9221		1.0888	1.0888
H3	2.6801	1.0888		1.8182
H4	2.6801	1.0888	1.8182

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Zn1	C2	H3	123.384		Zn1	C2	H4	123.384
H3	C2	H4	113.233

All results from a given calculation for ZnCH₂ (Zinc methylene)

using model chemistry: B2PLYP/6-31G*

States and conformations

State 1 (³B₁) , Conformer 1 (C2V)

State 1 () , Conformer 2 ()

State 2 (¹A₁) , Conformer 1 (C2V)

State 2 (¹A^') , 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	-1817.824058
Energy at 298.15K
HF Energy	-1817.684181
Nuclear repulsion energy	72.037996

Atom	y (Å)	z (Å)
Zn1	0.000	0.403
C2	0.000	-1.393
H3	0.968	-1.871
H4	-0.968	-1.871

	Zn1	C2	H3	H4
Zn1		1.7960	2.4718	2.4718
C2	1.7960		1.0794	1.0794
H3	2.4718	1.0794		1.9351
H4	2.4718	1.0794	1.9351

	hartrees
Energy at 0K	-1817.846505
Energy at 298.15K
HF Energy	-1817.710470
Nuclear repulsion energy	69.588264

Atom	x (Å)	y (Å)	z (Å)
Zn1	-0.031	-0.413	0.000
C2	-0.031	1.472	0.000
H3	0.558	1.785	0.881
H4	0.558	1.785	-0.881

	Zn1	C2	H3	H4
Zn1		1.8850	2.4404	2.4404
C2	1.8850		1.1052	1.1052
H3	2.4404	1.1052		1.7618
H4	2.4404	1.1052	1.7618

Number	Element	Mulliken
1	Zn	0.305
2	C	-0.625
3	H	0.160
4	H	0.160

<r²>	43.100
(<r²>)^1/2	6.565

Number	Element	Mulliken
1	Zn	0.360
2	C	-0.733
3	H	0.186
4	H	0.186

<r²>	38.991
(<r²>)^1/2	6.244

All results from a given calculation for ZnCH2 (Zinc methylene)

using model chemistry: B2PLYP/6-31G*

States and conformations

State 1 (3B1) , Conformer 1 (C2V)

State 1 () , Conformer 2 ()

State 2 (1A1) , Conformer 1 (C2V)

State 2 (1A') , Conformer 2 (CS)

All results from a given calculation for ZnCH₂ (Zinc methylene)

State 1 (³B₁) , Conformer 1 (C2V)

State 2 (¹A₁) , Conformer 1 (C2V)

State 2 (¹A^') , Conformer 2 (CS)