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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2V	³B₁
2	2	yes	CS	¹A^'

	hartrees
Energy at 0K	-102.453358
Energy at 298.15K	-102.454780
Nuclear repulsion energy	29.746006

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3227	2931	94.77
2	A₁	1488	1352	2.01
3	A₁	553	502	39.28
4	B₁	670	609	111.21
5	B₂	3329	3024	33.84
6	B₂	606	551	6.72

Atom	y (Å)	z (Å)
Zn1	0.000	0.454
C2	0.000	-1.552
H3	0.903	-2.153
H4	-0.903	-2.153

	Zn1	C2	H3	H4
Zn1		2.0060	2.7585	2.7585
C2	2.0060		1.0845	1.0845
H3	2.7585	1.0845		1.8063
H4	2.7585	1.0845	1.8063

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

using model chemistry: ROHF/LANL2DZ

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	-102.396901
Energy at 298.15K	-102.398174
Nuclear repulsion energy	28.618985

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3118	2833	73.35
2	A'	1493	1356	9.39
3	A'	792	719	724.08
4	A'	298	271	46.91
5	A"	3210	2916	30.32
6	A"	673	612	57.61

Atom	x (Å)	y (Å)	z (Å)
Zn1	-0.030	-0.467	0.000
C2	-0.030	1.675	0.000
H3	0.539	1.985	0.887
H4	0.539	1.985	-0.887

	Zn1	C2	H3	H4
Zn1		2.1423	2.6696	2.6696
C2	2.1423		1.0989	1.0989
H3	2.6696	1.0989		1.7747
H4	2.6696	1.0989	1.7747

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Zn1	C2	H3	123.618		Zn1	C2	H4	123.618
H3	C2	H4	112.765

Number	Element	Mulliken
1	Zn	0.473
2	C	-0.821
3	H	0.174
4	H	0.174

	x	y	z	Total
	0.000	0.000	0.556	0.556
CHELPG
AIM
ESP

<r²>	40.698
(<r²>)^1/2	6.380

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

using model chemistry: ROHF/LANL2DZ

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)