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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	-1816.444008
Energy at 298.15K	-1816.445405
Nuclear repulsion energy	66.737076

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3219	3219	42.39
2	A₁	1485	1485	8.74
3	A₁	591	591	42.01
4	B₁	628	628	75.68
5	B₂	3303	3303	19.63
6	B₂	552	552	0.98

Atom	y (Å)	z (Å)
Zn1	0.000	0.443
C2	0.000	-1.507
H3	0.893	-2.118
H4	-0.893	-2.118

	Zn1	C2	H3	H4
Zn1		1.9494	2.7115	2.7115
C2	1.9494		1.0821	1.0821
H3	2.7115	1.0821		1.7866
H4	2.7115	1.0821	1.7866

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

using model chemistry: ROHF/6-31G(2df,p)

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	-1816.388852
Energy at 298.15K	-1816.390217
Nuclear repulsion energy	65.626430

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3111	3111	32.05
2	A'	1489	1489	2.84
3	A'	761	761	660.57
4	A'	377	377	38.59
5	A"	3180	3180	16.99
6	A"	692	692	92.69

Atom	x (Å)	y (Å)	z (Å)
Zn1	-0.032	-0.441	0.000
C2	-0.032	1.587	0.000
H3	0.581	1.854	0.868
H4	0.581	1.854	-0.868

	Zn1	C2	H3	H4
Zn1		2.0278	2.5288	2.5288
C2	2.0278		1.0960	1.0960
H3	2.5288	1.0960		1.7367
H4	2.5288	1.0960	1.7367

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Zn1	C2	H3	124.361		Zn1	C2	H4	124.361
H3	C2	H4	111.279

Number	Element	Mulliken
1	Zn	0.441
2	C	-0.728
3	H	0.144
4	H	0.144

	x	y	z	Total
	0.000	0.000	0.142	0.142
CHELPG
AIM
ESP

<r²>	44.138
(<r²>)^1/2	6.644

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

using model chemistry: ROHF/6-31G(2df,p)

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)