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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2V	³B₁
2	1	no	C2V	¹A₁
2	2	yes	CS	¹A^'

	hartrees
Energy at 0K	-1817.958405
Energy at 298.15K	-1817.959813
HF Energy	-1817.958405
Nuclear repulsion energy	67.923918

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3137	2981	25.72
2	A₁	1377	1308	15.19
3	A₁	586	557	22.54
4	B₁	662	629	85.00
5	B₂	3239	3078	7.96
6	B₂	568	539	2.39

Atom	y (Å)	z (Å)
Zn1	0.000	0.433
C2	0.000	-1.475
H3	0.910	-2.077
H4	-0.910	-2.077

	Zn1	C2	H3	H4
Zn1		1.9080	2.6700	2.6700
C2	1.9080		1.0912	1.0912
H3	2.6700	1.0912		1.8201
H4	2.6700	1.0912	1.8201

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

using model chemistry: PBE1PBE/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	-1817.917910
Energy at 298.15K
HF Energy	-1817.917910
Nuclear repulsion energy	72.581741

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3213	3053	3.82
2	A₁	1247	1185	99.78
3	A₁	736	700	5.32
4	B₁	2052i	1950i	12824.13
5	B₂	3380	3212	10.61
6	B₂	704	669	85.58

Atom	y (Å)	z (Å)
Zn1	0.000	0.400
C2	0.000	-1.379
H3	0.967	-1.864
H4	-0.967	-1.864

	Zn1	C2	H3	H4
Zn1		1.7791	2.4620	2.4620
C2	1.7791		1.0815	1.0815
H3	2.4620	1.0815		1.9331
H4	2.4620	1.0815	1.9331

	hartrees
Energy at 0K	-1817.938837
Energy at 298.15K	-1817.940364
HF Energy	-1817.938837
Nuclear repulsion energy	70.088896

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2989	2841	20.72
2	A'	1390	1321	8.49
3	A'	780	742	294.05
4	A'	572	544	15.02
5	A"	3069	2916	19.72
6	A"	709	674	56.82

Atom	x (Å)	y (Å)	z (Å)
Zn1	-0.031	-0.410	0.000
C2	-0.031	1.459	0.000
H3	0.565	1.771	0.880
H4	0.565	1.771	-0.880

	Zn1	C2	H3	H4
Zn1		1.8690	2.4257	2.4257
C2	1.8690		1.1075	1.1075
H3	2.4257	1.1075		1.7592
H4	2.4257	1.1075	1.7592

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Zn1	C2	H3	123.488		Zn1	C2	H4	123.488
H3	C2	H4	113.024

Number	Element	Mulliken
1	Zn	0.286
2	C	-0.643
3	H	0.179
4	H	0.179

	x	y	z	Total
	0.000	0.000	-0.322	0.322
CHELPG
AIM
ESP

<r²>	42.653
(<r²>)^1/2	6.531

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

using model chemistry: PBE1PBE/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)