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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	-1816.858963
Energy at 298.15K	-1816.860408
Nuclear repulsion energy	67.695265

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3192	3007	19.61
2	A₁	1437	1354	13.07
3	A₁	591	556	27.18
4	B₁	682	643	87.19
5	B₂	3293	3102	8.27
6	B₂	602	567	2.23

Atom	y (Å)	z (Å)
Zn1	0.000	0.435
C2	0.000	-1.481
H3	0.906	-2.083
H4	-0.906	-2.083

	Zn1	C2	H3	H4
Zn1		1.9165	2.6765	2.6765
C2	1.9165		1.0876	1.0876
H3	2.6765	1.0876		1.8115
H4	2.6765	1.0876	1.8115

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

using model chemistry: MP2=FULL/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	-1816.822994
Energy at 298.15K	-1816.824707
Nuclear repulsion energy	71.993528

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3240	3053	19.07
2	A₁	1318	1242	150.74
3	A₁	715	674	1.53
4	B₁	21728	20472	0.00
5	B₂	3411	3214	14.78
6	B₂	714	673	84.85

Atom	y (Å)	z (Å)
Zn1	0.000	0.403
C2	0.000	-1.394
H3	0.969	-1.870
H4	-0.969	-1.870

	Zn1	C2	H3	H4
Zn1		1.7974	2.4717	2.4717
C2	1.7974		1.0800	1.0800
H3	2.4717	1.0800		1.9386
H4	2.4717	1.0800	1.9386

	hartrees
Energy at 0K	-1816.840513
Energy at 298.15K	-1816.842077
Nuclear repulsion energy	70.556474

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3007	2834	24.17
2	A'	1402	1321	19.21
3	A'	806	759	182.64
4	A'	606	571	4.49
5	A"	3094	2915	29.43
6	A"	724	682	42.53

Atom	x (Å)	y (Å)	z (Å)
Zn1	-0.031	-0.407	0.000
C2	-0.031	1.447	0.000
H3	0.549	1.762	0.887
H4	0.549	1.762	-0.887

	Zn1	C2	H3	H4
Zn1		1.8544	2.4145	2.4145
C2	1.8544		1.1059	1.1059
H3	2.4145	1.1059		1.7749
H4	2.4145	1.1059	1.7749

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Zn1	C2	H3	123.615		Zn1	C2	H4	123.615
H3	C2	H4	112.770

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

using model chemistry: MP2=FULL/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)