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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	-1818.501699
Energy at 298.15K	-1818.502917
Nuclear repulsion energy	65.219343

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3073	2970	47.87
2	A₁	1284	1241	89.55
3	A₁	425	411	4.21
4	B₁	585	566	99.56
5	B₂	3195	3087	30.00
6	B₂	526	509	23.52

Atom	y (Å)	z (Å)
Zn1	0.000	0.452
C2	0.000	-1.552
H3	0.924	-2.128
H4	-0.924	-2.128

	Zn1	C2	H3	H4
Zn1		2.0045	2.7412	2.7412
C2	2.0045		1.0890	1.0890
H3	2.7412	1.0890		1.8480
H4	2.7412	1.0890	1.8480

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

using model chemistry: B3LYP/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	-1818.446019
Energy at 298.15K	-1818.447572
Nuclear repulsion energy	68.691273

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3174	3067	1.08
2	A₁	1148	1109	332.99
3	A₁	490	474	6.16
4	B₁	1392	1345	1048.23
5	B₂	3417	3302	7.58
6	B₂	706	683	40.59

Atom	y (Å)	z (Å)
Zn1	0.000	0.422
C2	0.000	-1.493
H3	1.013	-1.848
H4	-1.013	-1.848

	Zn1	C2	H3	H4
Zn1		1.9148	2.4860	2.4860
C2	1.9148		1.0738	1.0738
H3	2.4860	1.0738		2.0265
H4	2.4860	1.0738	2.0265

	hartrees
Energy at 0K	-1818.492397
Energy at 298.15K	-1818.493772
Nuclear repulsion energy	65.783640

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2871	2775	118.20
2	A'	1441	1393	1.31
3	A'	747	722	289.19
4	A'	397	383	2.14
5	A"	2928	2829	134.70
6	A"	692	669	14.86

Atom	x (Å)	y (Å)	z (Å)
Zn1	-0.035	-0.438	0.000
C2	-0.035	1.583	0.000
H3	0.626	1.825	0.863
H4	0.626	1.825	-0.863

	Zn1	C2	H3	H4
Zn1		2.0209	2.5112	2.5112
C2	2.0209		1.1140	1.1140
H3	2.5112	1.1140		1.7269
H4	2.5112	1.1140	1.7269

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Zn1	C2	H3	121.949		Zn1	C2	H4	121.949
H3	C2	H4	116.103

Number	Element	Mulliken
1	Zn	0.430
2	C	-0.881
3	H	0.226
4	H	0.226

	x	y	z	Total
	0.000	0.000	1.337	1.337
CHELPG
AIM
ESP

<r²>	45.139
(<r²>)^1/2	6.719

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

using model chemistry: B3LYP/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)