CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	D3H	¹A₁^'
1	2	yes	D3D	¹A_1G

Conformer 1 (D3H)

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Energy calculated at HF/3-21G*

	hartrees
Energy at 0K	-1847.943131
Energy at 298.15K
Nuclear repulsion energy	164.759021

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at HF/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3166	2858	0.00
2	A₁'	1416	1278	0.00
3	A₁'	532	480	0.00
4	A₁"	18	16	0.00
5	A₂"	3163	2855	45.86
6	A₂"	1406	1269	40.98
7	A₂"	595	537	31.38
8	E'	3219	2905	58.20
8	E'	3219	2905	58.20
9	E'	1620	1462	4.19
9	E'	1620	1462	4.19
10	E'	781	705	127.81
10	E'	781	705	127.81
11	E'	58i	52i	9.05
11	E'	58i	52i	9.05
12	E"	3219	2905	0.00
12	E"	3219	2905	0.00
13	E"	1619	1461	0.00
13	E"	1619	1461	0.00
14	E"	676	610	0.00
14	E"	676	610	0.00

Unscaled Zero Point Vibrational Energy (zpe) 16223.9 cm^-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 14643.7 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at HF/3-21G*

A	B	C
2.73808	0.13256	0.13256

See section I.F.4 to change rotational constant units

Geometric Data calculated at HF/3-21G*

Point Group is D_3h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
Zn1	0.000	0.000	0.000
C2	0.000	0.000	1.944
C3	0.000	0.000	-1.944
H4	0.000	1.009	2.350
H5	0.000	1.009	-2.350
H6	-0.874	-0.505	2.350
H7	0.874	-0.505	2.350
H8	0.874	-0.505	-2.350
H9	-0.874	-0.505	-2.350

Atom - Atom Distances (Å)

	Zn1	C2	C3	H4	H5	H6	H7	H8	H9
Zn1		1.9440	1.9440	2.5577	2.5577	2.5577	2.5577	2.5577	2.5577
C2	1.9440		3.8879	1.0877	4.4111	1.0877	1.0877	4.4111	4.4111
C3	1.9440	3.8879		4.4111	1.0877	4.4111	4.4111	1.0877	1.0877
H4	2.5577	1.0877	4.4111		4.7004	1.7477	1.7477	5.0148	5.0148
H5	2.5577	4.4111	1.0877	4.7004		5.0148	5.0148	1.7477	1.7477
H6	2.5577	1.0877	4.4111	1.7477	5.0148		1.7477	5.0148	4.7004
H7	2.5577	1.0877	4.4111	1.7477	5.0148	1.7477		4.7004	5.0148
H8	2.5577	4.4111	1.0877	5.0148	1.7477	5.0148	4.7004		1.7477
H9	2.5577	4.4111	1.0877	5.0148	1.7477	4.7004	5.0148	1.7477

picture of dimethyl zinc state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Zn1	C2	H4	111.931	Zn1	C2	H6	111.930
Zn1	C2	H7	111.930	Zn1	C3	H5	111.931
Zn1	C3	H8	111.930	Zn1	C3	H9	111.930
C2	Zn1	C3	180.000	H4	C2	H6	106.904
H4	C2	H7	106.904	H5	C3	H8	106.904
H5	C3	H9	106.904	H6	C2	H7	106.904
H8	C3	H9	106.904

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/3-21G* Charges (e)

Number	Element	Mulliken
1	Zn	0.876
2	C	-1.065
3	C	-1.065
4	H	0.209
5	H	0.209
6	H	0.209
7	H	0.209
8	H	0.209
9	H	0.209

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.424	0.000	0.000
y	0.000	-27.424	0.000
z	0.000	0.000	-36.690

Traceless
	x	y	z
x	4.633	0.000	0.000
y	0.000	4.633	0.000
z	0.000	0.000	-9.266

Polar
3z²-r²	-18.533
x²-y²	0.000
xy	0.000
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	5.011	0.000	0.000
y	0.000	5.011	0.000
z	0.000	0.000	6.726

<r²> (average value of r²) Å²

<r²>	103.656
(<r²>)^1/2	10.181

Conformer 2 (D3D)

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Energy calculated at HF/3-21G*

	hartrees
Energy at 0K	-1847.943265
Energy at 298.15K	-1847.948548
Nuclear repulsion energy	164.873549

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at HF/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3215	2902	51.09
2	A₁	3164	2856	4.70
3	A₁	1623	1465	4.78
4	A₁	1414	1276	0.84
5	A₁	785	709	129.20
6	A₁	538	485	0.69
7	A₁	80	72	8.10
8	A₂	3224	2910	0.00
9	A₂	1618	1461	0.00
10	A₂	662	598	0.00
11	A₂	27	24	0.00
12	B₁	3224	2910	58.84
13	B₁	1620	1462	3.00
14	B₁	769	694	127.72
15	B₁	31	28	7.56
16	B₂	3215	2902	8.45
17	B₂	3162	2854	39.50
18	B₂	1620	1462	0.47
19	B₂	1403	1267	38.43
20	B₂	682	616	2.48
21	B₂	599	540	30.07

Unscaled Zero Point Vibrational Energy (zpe) 16337.3 cm^-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 14746.0 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at HF/3-21G*

A	B	C
2.33086	0.13432	0.13318

See section I.F.4 to change rotational constant units

Geometric Data calculated at HF/3-21G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
Zn1	0.000	0.000	0.092
C2	0.000	1.931	-0.130
C3	0.000	-1.931	-0.130
H4	0.000	2.164	-1.194
H5	0.000	-2.164	-1.194
H6	-0.874	2.414	0.299
H7	0.874	2.414	0.299
H8	0.874	-2.414	0.299
H9	-0.874	-2.414	0.299

Atom - Atom Distances (Å)

	Zn1	C2	C3	H4	H5	H6	H7	H8	H9
Zn1		1.9437	1.9437	2.5169	2.5169	2.5761	2.5761	2.5761	2.5761
C2	1.9437		3.8619	1.0888	4.2307	1.0872	1.0872	4.4532	4.4532
C3	1.9437	3.8619		4.2307	1.0888	4.4532	4.4532	1.0872	1.0872
H4	2.5169	1.0888	4.2307		4.3277	1.7482	1.7482	4.8943	4.8943
H5	2.5169	4.2307	1.0888	4.3277		4.8943	4.8943	1.7482	1.7482
H6	2.5761	1.0872	4.4532	1.7482	4.8943		1.7477	5.1355	4.8290
H7	2.5761	1.0872	4.4532	1.7482	4.8943	1.7477		4.8290	5.1355
H8	2.5761	4.4532	1.0872	4.8943	1.7482	5.1355	4.8290		1.7477
H9	2.5761	4.4532	1.0872	4.8943	1.7482	4.8290	5.1355	1.7477

picture of dimethyl zinc state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Zn1	C2	H4	108.908	Zn1	C2	H6	113.373
Zn1	C2	H7	113.373	Zn1	C3	H5	108.908
Zn1	C3	H8	113.373	Zn1	C3	H9	113.373
C2	Zn1	C3	166.886	H4	C2	H6	106.911
H4	C2	H7	106.911	H5	C3	H8	106.911
H5	C3	H9	106.911	H6	C2	H7	106.982
H8	C3	H9	106.982

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/3-21G* Charges (e)

Number	Element	Mulliken
1	Zn	0.871
2	C	-1.061
3	C	-1.061
4	H	0.207
5	H	0.207
6	H	0.210
7	H	0.210
8	H	0.210
9	H	0.210

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	0.515	0.515
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.424	0.000	0.000
y	0.000	-36.625	0.000
z	0.000	0.000	-27.414

Traceless
	x	y	z
x	4.595	0.000	0.000
y	0.000	-9.206	0.000
z	0.000	0.000	4.611

Polar
3z²-r²	9.221
x²-y²	9.201
xy	0.000
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	4.994	0.000	0.000
y	0.000	6.691	0.000
z	0.000	0.000	5.086

<r²> (average value of r²) Å²

<r²>	103.187
(<r²>)^1/2	10.158

All results from a given calculation for Zn(CH₃)₂ (dimethyl zinc)

using model chemistry: HF/3-21G*

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3D)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for Zn(CH3)2 (dimethyl zinc)

using model chemistry: HF/3-21G*

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3D)

All results from a given calculation for Zn(CH₃)₂ (dimethyl zinc)