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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	-1816.477631
Energy at 298.15K	-1816.479011
Nuclear repulsion energy	66.882386

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3191	3191
2	A₁	1396	1396
3	A₁	556	556
4	B₁	625	625
5	B₂	3307	3307
6	B₂	571	571

Atom	y (Å)	z (Å)
Zn1	0.000	0.441
C2	0.000	-1.505
H3	0.910	-2.096
H4	-0.910	-2.096

	Zn1	C2	H3	H4
Zn1		1.9454	2.6953	2.6953
C2	1.9454		1.0855	1.0855
H3	2.6953	1.0855		1.8202
H4	2.6953	1.0855	1.8202

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

using model chemistry: ROMP2/6-31+G**

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	-1816.419041
Energy at 298.15K	-1816.420567
Nuclear repulsion energy	69.550903

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	2993	2993
2	A'	1381	1381
3	A'	778	778
4	A'	553	553
5	A"	3094	3094
6	A"	723	723

Atom	x (Å)	y (Å)	z (Å)
Zn1	-0.032	-0.412	0.000
C2	-0.032	1.483	0.000
H3	0.574	1.732	0.891
H4	0.574	1.732	-0.891

	Zn1	C2	H3	H4
Zn1		1.8945	2.3991	2.3991
C2	1.8945		1.1060	1.1060
H3	2.3991	1.1060		1.7823
H4	2.3991	1.1060	1.7823

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Zn1	C2	H3	123.021		Zn1	C2	H4	123.021
H3	C2	H4	113.958

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

using model chemistry: ROMP2/6-31+G**

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)