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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	-1817.961645
Energy at 298.15K
Nuclear repulsion energy	67.943854

Atom	y (Å)	z (Å)
Zn1	0.000	0.433
C2	0.000	-1.474
H3	0.911	-2.075
H4	-0.911	-2.075

	Zn1	C2	H3	H4
Zn1		1.9075	2.6686	2.6686
C2	1.9075		1.0910	1.0910
H3	2.6686	1.0910		1.8212
H4	2.6686	1.0910	1.8212

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Zn1	C2	H3	123.419		Zn1	C2	H4	123.419
H3	C2	H4	113.161

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

using model chemistry: HSEh1PBE/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	-1817.761714
Energy at 298.15K
Nuclear repulsion energy	65.837864

	hartrees
Energy at 0K	-1817.942495
Energy at 298.15K	-1817.944022
Nuclear repulsion energy	70.086705

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2987	2840	21.71
2	A'	1390	1322	7.94
3	A'	783	745	294.53
4	A'	571	543	15.34
5	A"	3066	2916	20.24
6	A"	709	674	56.27

Atom	x (Å)	y (Å)	z (Å)
Zn1	-0.031	-0.410	0.000
C2	-0.031	1.459	0.000
H3	0.566	1.770	0.879
H4	0.566	1.770	-0.879

	Zn1	C2	H3	H4
Zn1		1.8691	2.4253	2.4253
C2	1.8691		1.1075	1.1075
H3	2.4253	1.1075		1.7587
H4	2.4253	1.1075	1.7587

Number	Element	Mulliken
1	Zn	0.277
2	C	-0.631
3	H	0.177
4	H	0.177

	x	y	z	Total
	0.000	0.000	-0.336	0.336
CHELPG
AIM
ESP

<r²>	42.613
(<r²>)^1/2	6.528

Number	Element	Mulliken
1	Zn	0.317
2	C	-0.673
3	H	0.178
4	H	0.178

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

using model chemistry: HSEh1PBE/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)