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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	-1817.537868
Energy at 298.15K	-1817.539226
Nuclear repulsion energy	67.228797

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3147	2986	42.45
2	A₁	1344	1275	35.64
3	A₁	547	519	26.97
4	B₁	618	586	96.10
5	B₂	3247	3080	29.76
6	B₂	548	520	26.86

Atom	y (Å)	z (Å)
Zn1	0.000	0.438
C2	0.000	-1.494
H3	0.908	-2.094
H4	-0.908	-2.094

	Zn1	C2	H3	H4
Zn1		1.9319	2.6905	2.6905
C2	1.9319		1.0887	1.0887
H3	2.6905	1.0887		1.8161
H4	2.6905	1.0887	1.8161

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

using model chemistry: MP2=FULL/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	-1817.481865
Energy at 298.15K	-1817.483525
Nuclear repulsion energy	70.946721

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3246	3079	0.36
2	A₁	1253	1189	199.25
3	A₁	624	592	4.52
4	B₁	1410	1338	895.10
5	B₂	3454	3276	2.73
6	B₂	715	678	44.33

Atom	y (Å)	z (Å)
Zn1	0.000	0.408
C2	0.000	-1.428
H3	0.991	-1.843
H4	-0.991	-1.843

	Zn1	C2	H3	H4
Zn1		1.8367	2.4596	2.4596
C2	1.8367		1.0741	1.0741
H3	2.4596	1.0741		1.9819
H4	2.4596	1.0741	1.9819

	hartrees
Energy at 0K	-1817.520654
Energy at 298.15K	-1817.522152
Nuclear repulsion energy	68.627177

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2919	2769	120.82
2	A'	1402	1330	1.13
3	A'	786	745	134.46
4	A'	507	481	1.19
5	A"	2983	2830	141.38
6	A"	714	677	10.60

Atom	x (Å)	y (Å)	z (Å)
Zn1	-0.035	-0.418	0.000
C2	-0.035	1.507	0.000
H3	0.629	1.743	0.864
H4	0.629	1.743	-0.864

	Zn1	C2	H3	H4
Zn1		1.9241	2.4200	2.4200
C2	1.9241		1.1148	1.1148
H3	2.4200	1.1148		1.7278
H4	2.4200	1.1148	1.7278

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Zn1	C2	H3	123.486		Zn1	C2	H4	123.486
H3	C2	H4	113.027

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

using model chemistry: MP2=FULL/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)