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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2V	³B₁
2	1	yes	C2V	¹A₁

	hartrees
Energy at 0K	-1795.910004
Energy at 298.15K	-1795.911094
Nuclear repulsion energy	74.173467

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3377	3002	1.04
2	A₁	1663	1478	5.42
3	A₁	724	644	95.77
4	B₁	476	423	7.74
5	B₂	3505	3116	1.11
6	B₂	364	324	6.70

Atom	y (Å)	z (Å)
Zn1	0.000	0.395
C2	0.000	-1.320
H3	0.890	-1.969
H4	-0.890	-1.969

	Zn1	C2	H3	H4
Zn1		1.7148	2.5266	2.5266
C2	1.7148		1.1021	1.1021
H3	2.5266	1.1021		1.7805
H4	2.5266	1.1021	1.7805

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

using model chemistry: MP2=FULL/STO-3G

States and conformations

State 1 (³B₁)

State 2 (¹A₁)

	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	-1795.884625
Energy at 298.15K	-1795.885991
Nuclear repulsion energy	73.814943

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3360	2987	18.63
2	A₁	1579	1403	3.20
3	A₁	793	705	14.08
4	B₁	866	770	34.84
5	B₂	3490	3102	0.01
6	B₂	403	358	2.54

Atom	y (Å)	z (Å)
Zn1	0.000	0.396
C2	0.000	-1.330
H3	0.907	-1.958
H4	-0.907	-1.958

	Zn1	C2	H3	H4
Zn1		1.7260	2.5234	2.5234
C2	1.7260		1.1036	1.1036
H3	2.5234	1.1036		1.8140
H4	2.5234	1.1036	1.8140

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Zn1	C2	H3	126.123		Zn1	C2	H4	126.123
H3	C2	H4	107.753

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

using model chemistry: MP2=FULL/STO-3G

States and conformations

State 1 (3B1)

State 2 (1A1)

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

State 1 (³B₁)

State 2 (¹A₁)