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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	-1816.807262
Energy at 298.15K	-1816.808688
Nuclear repulsion energy	67.524603

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3136	2994
2	A₁	1412	1348
3	A₁	576	550
4	B₁	677	647
5	B₂	3234	3088
6	B₂	591	564

Atom	y (Å)	z (Å)
Zn1	0.000	0.436
C2	0.000	-1.485
H3	0.910	-2.088
H4	-0.910	-2.088

	Zn1	C2	H3	H4
Zn1		1.9208	2.6836	2.6836
C2	1.9208		1.0921	1.0921
H3	2.6836	1.0921		1.8201
H4	2.6836	1.0921	1.8201

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

using model chemistry: MP4/6-31G*

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	-1816.796413
Energy at 298.15K	-1816.797927
Nuclear repulsion energy	69.376914

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	2949	2816
2	A'	1404	1340
3	A'	783	748
4	A'	572	546
5	A"	3030	2893
6	A"	678	648

Atom	x (Å)	y (Å)	z (Å)
Zn1	-0.030	-0.415	0.000
C2	-0.030	1.471	0.000
H3	0.543	1.816	0.887
H4	0.543	1.816	-0.887

	Zn1	C2	H3	H4
Zn1		1.8861	2.4689	2.4689
C2	1.8861		1.1110	1.1110
H3	2.4689	1.1110		1.7742
H4	2.4689	1.1110	1.7742

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Zn1	C2	H3	123.562		Zn1	C2	H4	123.562
H3	C2	H4	112.877

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

using model chemistry: MP4/6-31G*

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)