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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	-1816.810285
Energy at 298.15K	-1816.811699
Nuclear repulsion energy	67.175224

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3167	2982	31.01
2	A₁	1417	1334	25.80
3	A₁	563	530	19.84
4	B₁	667	628	73.35
5	B₂	3269	3077	14.56
6	B₂	585	550	1.57

Atom	y (Å)	z (Å)
Zn1	0.000	0.439
C2	0.000	-1.496
H3	0.906	-2.095
H4	-0.906	-2.095

	Zn1	C2	H3	H4
Zn1		1.9344	2.6910	2.6910
C2	1.9344		1.0865	1.0865
H3	2.6910	1.0865		1.8124
H4	2.6910	1.0865	1.8124

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

using model chemistry: QCISD/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	-1816.793480
Energy at 298.15K	-1816.794945
Nuclear repulsion energy	68.269218

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3035	2857	28.10
2	A'	1417	1334	4.95
3	A'	754	710	311.68
4	A'	517	486	25.05
5	A"	3113	2930	28.17
6	A"	666	627	37.23

Atom	x (Å)	y (Å)	z (Å)
Zn1	-0.030	-0.423	0.000
C2	-0.030	1.501	0.000
H3	0.539	1.848	0.877
H4	0.539	1.848	-0.877

	Zn1	C2	H3	H4
Zn1		1.9242	2.5000	2.5000
C2	1.9242		1.1013	1.1013
H3	2.5000	1.1013		1.7538
H4	2.5000	1.1013	1.7538

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Zn1	C2	H3	123.483		Zn1	C2	H4	123.483
H3	C2	H4	113.033

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

using model chemistry: QCISD/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)