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

	hartrees
Energy at 0K	-1819.435230
Energy at 298.15K	-1819.436421
HF Energy	-1819.435230
Nuclear repulsion energy	64.184591

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3028	2984	23.86
2	A₁	1264	1246	44.40
3	A₁	405	399	10.50
4	B₁	581	573	75.03
5	B₂	3159	3113	7.21
6	B₂	513	506	8.53

Atom	y (Å)	z (Å)
Zn1	0.000	0.460
C2	0.000	-1.583
H3	0.932	-2.151
H4	-0.932	-2.151

	Zn1	C2	H3	H4
Zn1		2.0426	2.7723	2.7723
C2	2.0426		1.0918	1.0918
H3	2.7723	1.0918		1.8646
H4	2.7723	1.0918	1.8646

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

using model chemistry: B97D3/TZVP

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	-1819.431432
Energy at 298.15K	-1819.432825
HF Energy	-1819.431432
Nuclear repulsion energy	66.828206

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2921	2879	42.28
2	A	2845	2804	41.45
3	A	1349	1329	7.30
4	A	743	732	277.71
5	A	661	652	27.26
6	A	432	426	7.51

Atom	x (Å)	y (Å)	z (Å)
Zn1	-0.432	-0.000	-0.005
C2	1.543	-0.000	0.171
H3	1.851	0.878	-0.443
H4	1.851	-0.877	-0.443

	Zn1	C2	H3	H4
Zn1		1.9822	2.4846	2.4852
C2	1.9822		1.1147	1.1147
H3	2.4846	1.1147		1.7553
H4	2.4852	1.1147	1.7553

	hartrees
Energy at 0K	-1819.431430
Energy at 298.15K	-1819.432824
HF Energy	-1819.431430
Nuclear repulsion energy	66.835731

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2845	2804	41.38
2	A'	1349	1329	7.31
3	A'	743	733	277.50
4	A'	432	426	7.55
5	A"	2922	2880	42.22
6	A"	663	653	27.24

Atom	x (Å)	y (Å)	z (Å)
Zn1	-0.034	-0.431	0.000
C2	-0.034	1.551	0.000
H3	0.605	1.804	0.878
H4	0.605	1.804	-0.878

	Zn1	C2	H3	H4
Zn1		1.9820	2.4845	2.4845
C2	1.9820		1.1147	1.1147
H3	2.4845	1.1147		1.7555
H4	2.4845	1.1147	1.7555

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Zn1	C2	H3	121.363		Zn1	C2	H4	121.363
H3	C2	H4	117.275

Number	Element	Mulliken
1	Zn	0.167
2	C	-0.456
3	H	0.145
4	H	0.145

	x	y	z	Total
	0.000	0.000	0.015	0.015
CHELPG
AIM
ESP

<r²>	45.866
(<r²>)^1/2	6.772

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

using model chemistry: B97D3/TZVP

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)