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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	-1815.749945
Energy at 298.15K	-1815.751372
Nuclear repulsion energy	69.639092

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3055	2998	8.88
2	A₁	1312	1288	5.47
3	A₁	627	616	16.94
4	B₁	671	658	87.89
5	B₂	3163	3104	2.50
6	B₂	559	549	2.09

Atom	y (Å)	z (Å)
Zn1	0.000	0.421
C2	0.000	-1.430
H3	0.921	-2.030
H4	-0.921	-2.030

	Zn1	C2	H3	H4
Zn1		1.8512	2.6190	2.6190
C2	1.8512		1.0996	1.0996
H3	2.6190	1.0996		1.8424
H4	2.6190	1.0996	1.8424

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

using model chemistry: LSDA/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	-1815.733427
Energy at 298.15K
Nuclear repulsion energy	73.893772

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3136	3077	19.58
2	A₁	1205	1182	63.78
3	A₁	775	761	7.63
4	B₁	1383i	1357i	1573.85
5	B₂	3308	3246	19.06
6	B₂	694	681	72.82

Atom	y (Å)	z (Å)
Zn1	0.000	0.392
C2	0.000	-1.350
H3	0.981	-1.823
H4	-0.981	-1.823

	Zn1	C2	H3	H4
Zn1		1.7418	2.4223	2.4223
C2	1.7418		1.0892	1.0892
H3	2.4223	1.0892		1.9624
H4	2.4223	1.0892	1.9624

	hartrees
Energy at 0K	-1815.750573
Energy at 298.15K	-1815.752116
Nuclear repulsion energy	72.203770

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2904	2850	15.01
2	A'	1301	1276	7.84
3	A'	772	758	187.74
4	A'	629	617	31.04
5	A"	2990	2935	10.22
6	A"	689	676	47.10

Atom	x (Å)	y (Å)	z (Å)
Zn1	-0.032	-0.396	0.000
C2	-0.032	1.408	0.000
H3	0.570	1.714	0.889
H4	0.570	1.714	-0.889

	Zn1	C2	H3	H4
Zn1		1.8038	2.3676	2.3676
C2	1.8038		1.1163	1.1163
H3	2.3676	1.1163		1.7773
H4	2.3676	1.1163	1.7773

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Zn1	C2	H3	123.099		Zn1	C2	H4	123.099
H3	C2	H4	113.802

Number	Element	Mulliken
1	Zn	0.210
2	C	-0.586
3	H	0.188
4	H	0.188

	x	y	z	Total
	0.000	0.000	-0.734	0.734
CHELPG
AIM
ESP

<r²>	41.124
(<r²>)^1/2	6.413

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

using model chemistry: LSDA/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)