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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	-1809.741354
Energy at 298.15K	-1809.742903
Nuclear repulsion energy	71.479889

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3037	3018	24.88
2	A₁	1385	1376	4.60
3	A₁	699	695	13.07
4	B₁	764	759	99.44
5	B₂	3127	3106	10.97
6	B₂	618	614	2.23

Atom	y (Å)	z (Å)
Zn1	0.000	0.410
C2	0.000	-1.386
H3	0.915	-1.989
H4	-0.915	-1.989

	Zn1	C2	H3	H4
Zn1		1.7964	2.5671	2.5671
C2	1.7964		1.0954	1.0954
H3	2.5671	1.0954		1.8300
H4	2.5671	1.0954	1.8300

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

using model chemistry: BLYP/3-21G*

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	-1809.734662
Energy at 298.15K	-1809.736271
Nuclear repulsion energy	73.201304

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2886	2867	22.93
2	A'	1379	1370	27.81
3	A'	773	768	179.35
4	A'	696	691	44.21
5	A"	2950	2931	18.32
6	A"	740	735	41.88

Atom	x (Å)	y (Å)	z (Å)
Zn1	-0.028	-0.392	0.000
C2	-0.028	1.374	0.000
H3	0.511	1.764	0.892
H4	0.511	1.764	-0.892

	Zn1	C2	H3	H4
Zn1		1.7658	2.3950	2.3950
C2	1.7658		1.1129	1.1129
H3	2.3950	1.1129		1.7832
H4	2.3950	1.1129	1.7832

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Zn1	C2	H3	123.348		Zn1	C2	H4	123.348
H3	C2	H4	113.303

Number	Element	Mulliken
1	Zn	0.307
2	C	-0.693
3	H	0.193
4	H	0.193

	x	y	z	Total
	0.000	0.000	-0.546	0.546
CHELPG
AIM
ESP

<r²>	40.224
(<r²>)^1/2	6.342

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

using model chemistry: BLYP/3-21G*

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)