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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	-1816.608818
Energy at 298.15K	-1816.610067
Nuclear repulsion energy	64.639854

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3198	2905	114.95
2	A₁	1347	1224	250.67
3	A₁	431	392	0.39
4	B₁	607	551	96.55
5	B₂	3296	2994	39.08
6	B₂	531	483	31.62

Atom	y (Å)	z (Å)
Zn1	0.000	0.458
C2	0.000	-1.569
H3	0.908	-2.157
H4	-0.908	-2.157

	Zn1	C2	H3	H4
Zn1		2.0263	2.7675	2.7675
C2	2.0263		1.0820	1.0820
H3	2.7675	1.0820		1.8166
H4	2.7675	1.0820	1.8166

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

using model chemistry: HF/6-311G**

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	-1816.512412
Energy at 298.15K	-1816.513719
Nuclear repulsion energy	64.150971

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3349	3042	1.04
2	A₁	1111	1009	896.91
3	A₁	247	224	147.90
4	B₁	5452	4953	13485.01
5	B₂	3646	3313	48.19
6	B₂	698	634	36.96

Atom	y (Å)	z (Å)
Zn1	0.000	0.454
C2	0.000	-1.636
H3	1.025	-1.908
H4	-1.025	-1.908

	Zn1	C2	H3	H4
Zn1		2.0901	2.5748	2.5748
C2	2.0901		1.0605	1.0605
H3	2.5748	1.0605		2.0502
H4	2.5748	1.0605	2.0502

	hartrees
Energy at 0K	-1816.566254
Energy at 298.15K	-1816.567261
Nuclear repulsion energy	58.168816

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3070	2789	86.27
2	A'	1496	1359	1.63
3	A'	672	610	360.83
4	A'	163	148	17.32
5	A"	3127	2841	99.38
6	A"	602	547	18.91

Atom	x (Å)	y (Å)	z (Å)
Zn1	-0.035	-0.504	0.000
C2	-0.035	1.848	0.000
H3	0.629	2.012	0.862
H4	0.629	2.012	-0.862

	Zn1	C2	H3	H4
Zn1		2.3514	2.7412	2.7412
C2	2.3514		1.1005	1.1005
H3	2.7412	1.1005		1.7234
H4	2.7412	1.1005	1.7234

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Zn1	C2	H3	122.913		Zn1	C2	H4	122.913
H3	C2	H4	114.174

Number	Element	Mulliken
1	Zn	0.520
2	C	-0.778
3	H	0.129
4	H	0.129

	x	y	z	Total
	0.000	0.000	1.942	1.942
CHELPG
AIM
ESP

<r²>	46.129
(<r²>)^1/2	6.792

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

using model chemistry: HF/6-311G**

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)