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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	-231.505494
Energy at 298.15K	-231.506855
Nuclear repulsion energy	32.901339

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3223	2905	98.43
2	A₁	1447	1304	26.97
3	A₁	512	462	18.59
4	B₁	650	586	103.11
5	B₂	3330	3002	52.17
6	B₂	571	514	5.61

Atom	y (Å)	z (Å)
Zn1	0.000	0.454
C2	0.000	-1.555
H3	0.913	-2.152
H4	-0.913	-2.152

	Zn1	C2	H3	H4
Zn1		2.0095	2.7621	2.7621
C2	2.0095		1.0909	1.0909
H3	2.7621	1.0909		1.8257
H4	2.7621	1.0909	1.8257

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

using model chemistry: HF/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	-231.408614
Energy at 298.15K	-231.410268
Nuclear repulsion energy	35.256518

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3303	2977	10.62
2	A₁	1199	1081	292.95
3	A₁	614	554	4.63
4	B₁	2029	1829	18864.56
5	B₂	3500	3154	1.54
6	B₂	713	643	122.24

Atom	y (Å)	z (Å)
Zn1	0.000	0.418
C2	0.000	-1.447
H3	0.968	-1.924
H4	-0.968	-1.924

	Zn1	C2	H3	H4
Zn1		1.8642	2.5340	2.5340
C2	1.8642		1.0797	1.0797
H3	2.5340	1.0797		1.9367
H4	2.5340	1.0797	1.9367

	hartrees
Energy at 0K	-231.442871
Energy at 298.15K	-231.444164
Nuclear repulsion energy	32.195719

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3120	2813	79.53
2	A'	1500	1352	9.15
3	A'	779	702	765.58
4	A'	318	287	48.00
5	A"	3220	2902	49.28
6	A"	672	605	53.73

Atom	x (Å)	y (Å)	z (Å)
Zn1	-0.030	-0.461	0.000
C2	-0.030	1.652	0.000
H3	0.549	1.954	0.891
H4	0.549	1.954	-0.891

	Zn1	C2	H3	H4
Zn1		2.1121	2.6380	2.6380
C2	2.1121		1.1050	1.1050
H3	2.6380	1.1050		1.7825
H4	2.6380	1.1050	1.7825

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Zn1	C2	H3	123.203		Zn1	C2	H4	123.203
H3	C2	H4	113.594

Number	Element	Mulliken
1	Zn	0.280
2	C	-0.556
3	H	0.138
4	H	0.138

	x	y	z	Total
	0.000	0.000	0.252	0.252
CHELPG
AIM
ESP

<r²>	38.612
(<r²>)^1/2	6.214

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

using model chemistry: HF/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)