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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	-1818.121096
Energy at 298.15K	-1818.122333
Nuclear repulsion energy	65.938550

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3018	2991	38.53
2	A₁	1237	1226	63.39
3	A₁	449	445	7.22
4	B₁	578	573	92.46
5	B₂	3143	3114	22.84
6	B₂	526	521	22.04

Atom	y (Å)	z (Å)
Zn1	0.000	0.447
C2	0.000	-1.530
H3	0.932	-2.108
H4	-0.932	-2.108

	Zn1	C2	H3	H4
Zn1		1.9767	2.7193	2.7193
C2	1.9767		1.0964	1.0964
H3	2.7193	1.0964		1.8635
H4	2.7193	1.0964	1.8635

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

using model chemistry: PBEPBE/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	-1818.114623
Energy at 298.15K	-1818.116019
Nuclear repulsion energy	67.308750

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2782	2756	113.00
2	A'	1362	1349	0.91
3	A'	717	711	233.20
4	A'	448	444	1.07
5	A"	2844	2818	128.60
6	A"	660	654	9.80

Atom	x (Å)	y (Å)	z (Å)
Zn1	-0.036	-0.426	0.000
C2	-0.036	1.539	0.000
H3	0.642	1.778	0.867
H4	0.642	1.778	-0.867

	Zn1	C2	H3	H4
Zn1		1.9649	2.4634	2.4634
C2	1.9649		1.1264	1.1264
H3	2.4634	1.1264		1.7342
H4	2.4634	1.1264	1.7342

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Zn1	C2	H3	121.809		Zn1	C2	H4	121.809
H3	C2	H4	116.382

Number	Element	Mulliken
1	Zn	0.435
2	C	-0.750
3	H	0.158
4	H	0.158

	x	y	z	Total
	0.000	0.000	1.283	1.283
CHELPG
AIM
ESP

<r²>	44.438
(<r²>)^1/2	6.666

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

using model chemistry: PBEPBE/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)