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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2V	³B₁
2	2	yes	CS	¹A^'

	hartrees
Energy at 0K	-1816.759257
Energy at 298.15K	-1816.760678
Nuclear repulsion energy	67.079187

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3198	2954	31.98
2	A₁	1440	1330	16.49
3	A₁	574	530	25.96
4	B₁	669	618	84.68
5	B₂	3293	3042	12.78
6	B₂	590	545	2.32

Atom	y (Å)	z (Å)
Zn1	0.000	0.440
C2	0.000	-1.498
H3	0.905	-2.101
H4	-0.905	-2.101

	Zn1	C2	H3	H4
Zn1		1.9372	2.6964	2.6964
C2	1.9372		1.0871	1.0871
H3	2.6964	1.0871		1.8092
H4	2.6964	1.0871	1.8092

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

using model chemistry: CID/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	-1816.723736
Energy at 298.15K	-1816.725236
Nuclear repulsion energy	68.494421

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3058	2824	23.35
2	A'	1455	1344	8.83
3	A'	804	742	325.18
4	A'	510	471	15.75
5	A"	3134	2895	26.83
6	A"	718	663	57.08

Atom	x (Å)	y (Å)	z (Å)
Zn1	-0.031	-0.421	0.000
C2	-0.031	1.501	0.000
H3	0.559	1.810	0.878
H4	0.559	1.810	-0.878

	Zn1	C2	H3	H4
Zn1		1.9215	2.4686	2.4686
C2	1.9215		1.1023	1.1023
H3	2.4686	1.1023		1.7562
H4	2.4686	1.1023	1.7562

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Zn1	C2	H3	123.683		Zn1	C2	H4	123.683
H3	C2	H4	112.635

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

using model chemistry: CID/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)