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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	-1818.518198
Energy at 298.15K	-1818.519390
Nuclear repulsion energy	64.879426

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3000	2988	39.72
2	A₁	1243	1238	80.52
3	A₁	407	405	4.48
4	B₁	575	573	86.74
5	B₂	3126	3114	28.16
6	B₂	521	519	19.89

Atom	y (Å)	z (Å)
Zn1	0.000	0.454
C2	0.000	-1.562
H3	0.934	-2.131
H4	-0.934	-2.131

	Zn1	C2	H3	H4
Zn1		2.0161	2.7495	2.7495
C2	2.0161		1.0944	1.0944
H3	2.7495	1.0944		1.8689
H4	2.7495	1.0944	1.8689

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

using model chemistry: BLYP/6-311G**

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	-1818.469674
Energy at 298.15K	-1818.471202
Nuclear repulsion energy	68.611182

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3119	3107	2.90
2	A₁	1113	1109	262.82
3	A₁	487	485	1.81
4	B₁	1248	1243	897.91
5	B₂	3369	3356	8.85
6	B₂	676	673	33.24

Atom	y (Å)	z (Å)
Zn1	0.000	0.422
C2	0.000	-1.496
H3	1.022	-1.838
H4	-1.022	-1.838

	Zn1	C2	H3	H4
Zn1		1.9183	2.4798	2.4798
C2	1.9183		1.0773	1.0773
H3	2.4798	1.0773		2.0437
H4	2.4798	1.0773	2.0437

	hartrees
Energy at 0K	-1818.515041
Energy at 298.15K	-1818.516391
Nuclear repulsion energy	66.045119

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2770	2759	128.71
2	A'	1379	1374	0.12
3	A'	713	710	247.82
4	A'	404	402	0.68
5	A"	2821	2810	146.27
6	A"	651	649	10.38

Atom	x (Å)	y (Å)	z (Å)
Zn1	-0.035	-0.436	0.000
C2	-0.035	1.573	0.000
H3	0.638	1.817	0.866
H4	0.638	1.817	-0.866

	Zn1	C2	H3	H4
Zn1		2.0088	2.5055	2.5055
C2	2.0088		1.1239	1.1239
H3	2.5055	1.1239		1.7326
H4	2.5055	1.1239	1.7326

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Zn1	C2	H3	121.372		Zn1	C2	H4	121.372
H3	C2	H4	117.257

Number	Element	Mulliken
1	Zn	0.397
2	C	-0.676
3	H	0.139
4	H	0.139

	x	y	z	Total
	0.000	0.000	1.221	1.221
CHELPG
AIM
ESP

<r²>	45.471
(<r²>)^1/2	6.743

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

using model chemistry: BLYP/6-311G**

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)