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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	-1818.391763
Energy at 298.15K	-1818.393172
Nuclear repulsion energy	67.902213

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3140	2978	27.49
2	A₁	1383	1312	14.40
3	A₁	585	555	23.31
4	B₁	663	629	84.49
5	B₂	3241	3073	8.93
6	B₂	569	540	2.63

Atom	y (Å)	z (Å)
Zn1	0.000	0.434
C2	0.000	-1.475
H3	0.909	-2.077
H4	-0.909	-2.077

	Zn1	C2	H3	H4
Zn1		1.9091	2.6702	2.6702
C2	1.9091		1.0900	1.0900
H3	2.6702	1.0900		1.8177
H4	2.6702	1.0900	1.8177

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

using model chemistry: mPW1PW91/6-31G*

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	-1818.349760
Energy at 298.15K
Nuclear repulsion energy	72.582502

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3217	3050	2.97
2	A₁	1251	1186	104.10
3	A₁	736	698	5.30
4	B₁	2160i	2049i	16136.05
5	B₂	3383	3208	9.90
6	B₂	707	671	86.62

Atom	y (Å)	z (Å)
Zn1	0.000	0.400
C2	0.000	-1.379
H3	0.965	-1.865
H4	-0.965	-1.865

	Zn1	C2	H3	H4
Zn1		1.7793	2.4619	2.4619
C2	1.7793		1.0802	1.0802
H3	2.4619	1.0802		1.9299
H4	2.4619	1.0802	1.9299

	hartrees
Energy at 0K	-1818.370966
Energy at 298.15K	-1818.372493
Nuclear repulsion energy	70.023976

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2994	2839	21.94
2	A'	1396	1324	8.43
3	A'	783	742	299.71
4	A'	569	540	14.56
5	A"	3072	2913	20.71
6	A"	711	674	57.04

Atom	x (Å)	y (Å)	z (Å)
Zn1	-0.031	-0.410	0.000
C2	-0.031	1.461	0.000
H3	0.564	1.773	0.879
H4	0.564	1.773	-0.879

	Zn1	C2	H3	H4
Zn1		1.8713	2.4276	2.4276
C2	1.8713		1.1061	1.1061
H3	2.4276	1.1061		1.7572
H4	2.4276	1.1061	1.7572

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Zn1	C2	H3	123.507		Zn1	C2	H4	123.507
H3	C2	H4	112.985

Number	Element	Mulliken
1	Zn	0.288
2	C	-0.642
3	H	0.177
4	H	0.177

	x	y	z	Total
	0.000	0.000	-0.289	0.289
CHELPG
AIM
ESP

<r²>	42.627
(<r²>)^1/2	6.529

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

using model chemistry: mPW1PW91/6-31G*

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)