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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	-1797.451919
Energy at 298.15K	-1797.453318
Nuclear repulsion energy	80.070971

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3350	2965	54.04
2	A₁	1518	1344	20.33
3	A₁	857	758	0.14
4	B₁	1211	1071	255.54
5	B₂	3461	3063	10.85
6	B₂	346	306	8.78

Atom	y (Å)	z (Å)
Zn1	0.000	0.364
C2	0.000	-1.207
H3	0.892	-1.841
H4	-0.892	-1.841

	Zn1	C2	H3	H4
Zn1		1.5713	2.3783	2.3783
C2	1.5713		1.0939	1.0939
H3	2.3783	1.0939		1.7837
H4	2.3783	1.0939	1.7837

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

using model chemistry: B3PW91/STO-3G

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	-1796.977965
Energy at 298.15K
Nuclear repulsion energy	78.173406

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3219	2849	60.67
2	A₁	1518	1344	160.53
3	A₁	918	813	2.98
4	B₁	2346i	2076i	9734.96
5	B₂	3408	3016	35.65
6	B₂	1264	1118	171.28

Atom	y (Å)	z (Å)
Zn1	0.000	0.371
C2	0.000	-1.248
H3	0.945	-1.819
H4	-0.945	-1.819

	Zn1	C2	H3	H4
Zn1		1.6192	2.3851	2.3851
C2	1.6192		1.1037	1.1037
H3	2.3851	1.1037		1.8893
H4	2.3851	1.1037	1.8893

	hartrees
Energy at 0K	-1797.389456
Energy at 298.15K
Nuclear repulsion energy	86.423590

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3236	2864	29.48
2	A'	1530	1354	79.43
3	A'	1050	929	74.39
4	A'	933	826	64.91
5	A"	3332	2949	1.98
6	A"	389i	344i	32.97

Atom	x (Å)	y (Å)	z (Å)
Zn1	-0.010	-0.336	0.000
C2	-0.010	1.102	0.000
H3	0.174	1.729	0.886
H4	0.174	1.729	-0.886

	Zn1	C2	H3	H4
Zn1		1.4372	2.2546	2.2546
C2	1.4372		1.1014	1.1014
H3	2.2546	1.1014		1.7724
H4	2.2546	1.1014	1.7724

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Zn1	C2	H3	125.381		Zn1	C2	H4	125.381
H3	C2	H4	109.238

Number	Element	Mulliken
1	Zn	0.374
2	C	-0.548
3	H	0.087
4	H	0.087

	x	y	z	Total
	0.000	0.000	-0.007	0.007
CHELPG
AIM
ESP

<r²>	34.459
(<r²>)^1/2	5.870

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

using model chemistry: B3PW91/STO-3G

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)