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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	-1816.442847
Energy at 298.15K	-1816.444235
Nuclear repulsion energy	65.878933

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3234	2919	55.56
2	A₁	1468	1325	29.41
3	A₁	544	491	25.19
4	B₁	642	580	77.42
5	B₂	3324	3000	22.84
6	B₂	581	524	2.59

Atom	y (Å)	z (Å)
Zn1	0.000	0.449
C2	0.000	-1.532
H3	0.899	-2.134
H4	-0.899	-2.134

	Zn1	C2	H3	H4
Zn1		1.9802	2.7341	2.7341
C2	1.9802		1.0817	1.0817
H3	2.7341	1.0817		1.7975
H4	2.7341	1.0817	1.7975

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

using model chemistry: HF/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	-1816.347634
Energy at 298.15K	-1816.349345
Nuclear repulsion energy	71.078069

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3318	2995	3.87
2	A₁	1283	1158	192.69
3	A₁	707	638	0.83
4	B₁	3485	3145	209634.70
5	B₂	3476	3138	5.05
6	B₂	716	646	120.57

Atom	y (Å)	z (Å)
Zn1	0.000	0.410
C2	0.000	-1.413
H3	0.945	-1.918
H4	-0.945	-1.918

	Zn1	C2	H3	H4
Zn1		1.8234	2.5130	2.5130
C2	1.8234		1.0717	1.0717
H3	2.5130	1.0717		1.8906
H4	2.5130	1.0717	1.8906

	hartrees
Energy at 0K	-1816.379449
Energy at 298.15K	-1816.380797
Nuclear repulsion energy	64.846050

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3132	2827	44.57
2	A'	1506	1359	4.48
3	A'	774	699	715.25
4	A'	360	325	44.84
5	A"	3205	2892	22.28
6	A"	689	622	82.97

Atom	x (Å)	y (Å)	z (Å)
Zn1	-0.031	-0.448	0.000
C2	-0.031	1.605	0.000
H3	0.564	1.901	0.869
H4	0.564	1.901	-0.869

	Zn1	C2	H3	H4
Zn1		2.0526	2.5741	2.5741
C2	2.0526		1.0945	1.0945
H3	2.5741	1.0945		1.7384
H4	2.5741	1.0945	1.7384

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Zn1	C2	H3	123.813		Zn1	C2	H4	123.813
H3	C2	H4	112.374

Number	Element	Mulliken
1	Zn	0.378
2	C	-0.603
3	H	0.112
4	H	0.112

	x	y	z	Total
	0.000	0.000	0.239	0.239
CHELPG
AIM
ESP

<r²>	44.904
(<r²>)^1/2	6.701

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

using model chemistry: HF/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)