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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	-232.858787
Energy at 298.15K	-232.860086
Nuclear repulsion energy	33.053437

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3059	2962	52.18
2	A₁	1311	1270	29.46
3	A₁	481	466	11.10
4	B₁	640	620	107.77
5	B₂	3191	3090	30.99
6	B₂	533	516	5.18

Atom	y (Å)	z (Å)
Zn1	0.000	0.451
C2	0.000	-1.544
H3	0.934	-2.132
H4	-0.934	-2.132

	Zn1	C2	H3	H4
Zn1		1.9944	2.7463	2.7463
C2	1.9944		1.1037	1.1037
H3	2.7463	1.1037		1.8675
H4	2.7463	1.1037	1.8675

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

using model chemistry: B3LYP/CEP-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	-232.814382
Energy at 298.15K	-232.816015
Nuclear repulsion energy	35.385488

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3140	3041	1.14
2	A₁	1129	1093	117.43
3	A₁	614	595	0.12
4	B₁	3369	3262	74773.29
5	B₂	3365	3259	5.45
6	B₂	680	659	67.81

Atom	y (Å)	z (Å)
Zn1	0.000	0.414
C2	0.000	-1.445
H3	1.001	-1.877
H4	-1.001	-1.877

	Zn1	C2	H3	H4
Zn1		1.8589	2.5002	2.5002
C2	1.8589		1.0906	1.0906
H3	2.5002	1.0906		2.0028
H4	2.5002	1.0906	2.0028

	hartrees
Energy at 0K	-232.842574
Energy at 298.15K	-232.843994
Nuclear repulsion energy	33.854225

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2889	2798	58.90
2	A'	1382	1338	9.26
3	A'	760	736	361.82
4	A'	453	439	15.39
5	A"	2999	2904	62.51
6	A"	678	657	27.40

Atom	x (Å)	y (Å)	z (Å)
Zn1	-0.032	-0.432	0.000
C2	-0.032	1.548	0.000
H3	0.576	1.838	0.899
H4	0.576	1.838	-0.899

	Zn1	C2	H3	H4
Zn1		1.9799	2.5165	2.5165
C2	1.9799		1.1240	1.1240
H3	2.5165	1.1240		1.7989
H4	2.5165	1.1240	1.7989

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Zn1	C2	H3	122.213		Zn1	C2	H4	122.213
H3	C2	H4	115.574

Number	Element	Mulliken
1	Zn	0.180
2	C	-0.527
3	H	0.173
4	H	0.173

	x	y	z	Total
	0.000	0.000	-0.281	0.281
CHELPG
AIM
ESP

<r²>	37.878
(<r²>)^1/2	6.154

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

using model chemistry: B3LYP/CEP-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)