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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	-1807.216487
Energy at 298.15K	-1807.218075
Nuclear repulsion energy	73.124833

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3062	3006	7.41
2	A₁	1365	1341	0.01
3	A₁	760	747	12.62
4	B₁	779	765	115.35
5	B₂	3162	3105	2.64
6	B₂	635	624	2.96

Atom	y (Å)	z (Å)
Zn1	0.000	0.400
C2	0.000	-1.349
H3	0.917	-1.950
H4	-0.917	-1.950

	Zn1	C2	H3	H4
Zn1		1.7489	2.5230	2.5230
C2	1.7489		1.0970	1.0970
H3	2.5230	1.0970		1.8350
H4	2.5230	1.0970	1.8350

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

using model chemistry: LSDA/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	-1807.206194
Energy at 298.15K
Nuclear repulsion energy	76.763943

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3146	3089	21.85
2	A₁	1327	1303	46.47
3	A₁	885	869	13.86
4	B₁	818i	803i	292.06
5	B₂	3315	3256	13.68
6	B₂	792	778	89.35

Atom	y (Å)	z (Å)
Zn1	0.000	0.376
C2	0.000	-1.289
H3	0.970	-1.776
H4	-0.970	-1.776

	Zn1	C2	H3	H4
Zn1		1.6654	2.3611	2.3611
C2	1.6654		1.0856	1.0856
H3	2.3611	1.0856		1.9403
H4	2.3611	1.0856	1.9403

	hartrees
Energy at 0K	-1807.212503
Energy at 298.15K	-1807.214118
Nuclear repulsion energy	75.218072

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2948	2895	22.02
2	A'	1331	1307	49.56
3	A'	777	763	15.25
4	A'	702	689	148.79
5	A"	3038	2983	3.04
6	A"	753	739	52.58

Atom	x (Å)	y (Å)	z (Å)
Zn1	-0.026	-0.381	0.000
C2	-0.026	1.328	0.000
H3	0.470	1.738	0.904
H4	0.470	1.738	-0.904

	Zn1	C2	H3	H4
Zn1		1.7091	2.3568	2.3568
C2	1.7091		1.1100	1.1100
H3	2.3568	1.1100		1.8082
H4	2.3568	1.1100	1.8082

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Zn1	C2	H3	123.240		Zn1	C2	H4	123.240
H3	C2	H4	113.521

Number	Element	Mulliken
1	Zn	0.315
2	C	-0.770
3	H	0.228
4	H	0.228

	x	y	z	Total
	0.000	0.000	-0.636	0.636
CHELPG
AIM
ESP

<r²>	38.941
(<r²>)^1/2	6.240

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

using model chemistry: LSDA/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)