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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2V	³B₁
2	2	yes	CS	¹A^'

	hartrees
Energy at 0K	-1816.801399
Energy at 298.15K	-1816.802800
Nuclear repulsion energy	67.042944

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3112	2994
2	A₁	1400	1347
3	A₁	559	538
4	B₁	666	641
5	B₂	3209	3087
6	B₂	579	557

Atom	y (Å)	z (Å)
Zn1	0.000	0.439
C2	0.000	-1.497
H3	0.912	-2.100
H4	-0.912	-2.100

	Zn1	C2	H3	H4
Zn1		1.9368	2.6986	2.6986
C2	1.9368		1.0936	1.0936
H3	2.6986	1.0936		1.8250
H4	2.6986	1.0936	1.8250

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

using model chemistry: CCSD(T)/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	-1816.791105
Energy at 298.15K	-1816.792556
Nuclear repulsion energy	68.264907

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	2983	2870
2	A'	1420	1366
3	A'	717	690
4	A'	528	508
5	A"	3058	2942
6	A"	661	636

Atom	x (Å)	y (Å)	z (Å)
Zn1	-0.028	-0.424	0.000
C2	-0.028	1.493	0.000
H3	0.508	1.886	0.886
H4	0.508	1.886	-0.886

	Zn1	C2	H3	H4
Zn1		1.9170	2.5313	2.5313
C2	1.9170		1.1074	1.1074
H3	2.5313	1.1074		1.7716
H4	2.5313	1.1074	1.7716

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Zn1	C2	H3	123.451		Zn1	C2	H4	123.451
H3	C2	H4	113.097

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

using model chemistry: CCSD(T)/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)