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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	-1816.761021
Energy at 298.15K	-1816.762467
Nuclear repulsion energy	66.600086

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3141	2984	34.05
2	A₁	1449	1376	10.36
3	A₁	560	532	24.17
4	B₁	695	660	85.35
5	B₂	3246	3084	14.47
6	B₂	617	586	2.87

Atom	y (Å)	z (Å)
Zn1	0.000	0.443
C2	0.000	-1.510
H3	0.914	-2.109
H4	-0.914	-2.109

	Zn1	C2	H3	H4
Zn1		1.9523	2.7106	2.7106
C2	1.9523		1.0932	1.0932
H3	2.7106	1.0932		1.8284
H4	2.7106	1.0932	1.8284

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	-1816.719187
Energy at 298.15K	-1816.720906
Nuclear repulsion energy	71.013681

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3192	3033	7.33
2	A₁	1372	1303	73.16
3	A₁	710	674	2.35
4	B₁	5356	5088	0.00
5	B₂	3359	3191	3.85
6	B₂	717	682	95.13

Atom	y (Å)	z (Å)
Zn1	0.000	0.410
C2	0.000	-1.413
H3	0.965	-1.911
H4	-0.965	-1.911

	Zn1	C2	H3	H4
Zn1		1.8227	2.5134	2.5134
C2	1.8227		1.0857	1.0857
H3	2.5134	1.0857		1.9293
H4	2.5134	1.0857	1.9293

	hartrees
Energy at 0K	-1816.731868
Energy at 298.15K	-1816.733413
Nuclear repulsion energy	69.243014

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2970	2822	28.61
2	A'	1407	1337	28.36
3	A'	785	746	166.20
4	A'	583	554	2.35
5	A"	3066	2913	33.03
6	A"	718	682	45.98

Atom	x (Å)	y (Å)	z (Å)
Zn1	-0.028	-0.417	0.000
C2	-0.028	1.470	0.000
H3	0.498	1.843	0.905
H4	0.498	1.843	-0.905

	Zn1	C2	H3	H4
Zn1		1.8867	2.4906	2.4906
C2	1.8867		1.1108	1.1108
H3	2.4906	1.1108		1.8092
H4	2.4906	1.1108	1.8092

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Zn1	C2	H3	123.253		Zn1	C2	H4	123.253
H3	C2	H4	113.494

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)