CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	D3H	¹A₁^'
1	2	no	D3D	¹A_1G
1	3	yes	C2V	¹A₁

Conformer 1 (D3H)

Jump to S1C2 S1C3

Energy calculated at B97D3/6-311+G(3df,2p)

	hartrees
Energy at 0K	-1859.959929
Energy at 298.15K
HF Energy	-1859.959929
Nuclear repulsion energy	163.513585

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 B97D3/6-311+G(3df,2p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	2963	2925	0.00
2	A₁'	1178	1163	0.00
3	A₁'	475	468	0.00
4	A₁"	24i	23i	0.00
5	A₂"	2961	2923	53.75
6	A₂"	1181	1166	0.69
7	A₂"	576	569	48.50
8	E'	3039	3000	36.86
8	E'	3039	3000	36.87
9	E'	1432	1413	0.98
9	E'	1432	1413	0.98
10	E'	708	698	48.04
10	E'	708	698	48.04
11	E'	128	127	2.14
11	E'	128	127	2.14
12	E"	3040	3000	0.00
12	E"	3040	3000	0.00
13	E"	1427	1408	0.00
13	E"	1427	1408	0.00
14	E"	618	610	0.00
14	E"	618	610	0.00

Unscaled Zero Point Vibrational Energy (zpe) 15046.7 cm^-1
Scaled (by 0.987) Zero Point Vibrational Energy (zpe) 14851.1 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 B97D3/6-311+G(3df,2p)

A	B	C
2.66337	0.13065	0.13065

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

Geometric Data calculated at B97D3/6-311+G(3df,2p)

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	1.961
C3	0.000	0.000	-1.961
H4	0.000	1.023	2.355
H5	0.000	1.023	-2.355
H6	-0.886	-0.512	2.355
H7	0.886	-0.512	2.355
H8	0.886	-0.512	-2.355
H9	-0.886	-0.512	-2.355

Atom - Atom Distances (Å)

	Zn1	C2	C3	H4	H5	H6	H7	H8	H9
Zn1		1.9613	1.9613	2.5678	2.5678	2.5678	2.5678	2.5678	2.5678
C2	1.9613		3.9226	1.0963	4.4361	1.0963	1.0963	4.4361	4.4361
C3	1.9613	3.9226		4.4361	1.0963	4.4361	4.4361	1.0963	1.0963
H4	2.5678	1.0963	4.4361		4.7103	1.7720	1.7720	5.0326	5.0326
H5	2.5678	4.4361	1.0963	4.7103		5.0326	5.0326	1.7720	1.7720
H6	2.5678	1.0963	4.4361	1.7720	5.0326		1.7720	5.0326	4.7103
H7	2.5678	1.0963	4.4361	1.7720	5.0326	1.7720		4.7103	5.0326
H8	2.5678	4.4361	1.0963	5.0326	1.7720	5.0326	4.7103		1.7720
H9	2.5678	4.4361	1.0963	5.0326	1.7720	4.7103	5.0326	1.7720

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	111.054	Zn1	C2	H6	111.054
Zn1	C2	H7	111.054	Zn1	C3	H5	111.054
Zn1	C3	H8	111.054	Zn1	C3	H9	111.054
C2	Zn1	C3	180.000	H4	C2	H6	107.844
H4	C2	H7	107.844	H5	C3	H8	107.844
H5	C3	H9	107.844	H6	C2	H7	107.844
H8	C3	H9	107.844

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	Zn	0.016
2	C	-0.420
3	C	-0.420
4	H	0.137
5	H	0.137
6	H	0.137
7	H	0.137
8	H	0.137
9	H	0.137

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	-28.138	0.000	0.000
y	0.000	-28.138	0.000
z	0.000	0.000	-34.262

Traceless
	x	y	z
x	3.062	0.000	0.000
y	0.000	3.062	0.000
z	0.000	0.000	-6.124

Polar
3z²-r²	-12.247
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	6.600	0.000	0.000
y	0.000	6.600	0.000
z	0.000	0.000	11.736

<r²> (average value of r²) Å²

<r²>	104.572
(<r²>)^1/2	10.226

Conformer 2 (D3D)

Jump to S1C1 S1C3

Energy calculated at B97D3/6-311+G(3df,2p)

	hartrees
Energy at 0K	-1859.959929
Energy at 298.15K	-1859.965246
HF Energy	-1859.959929
Nuclear repulsion energy	163.513063

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 B97D3/6-311+G(3df,2p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2962	2924	0.00
2	A₁	1178	1163	0.00
3	A₁	475	469	0.00
4	A₁	18	18	0.00
5	A₂	2960	2922	53.79
6	A₂	1181	1166	0.68
7	A₂	576	569	48.51
8	E	3038	2999	0.01
8	E	3038	2999	0.01
9	E	3038	2999	36.90
9	E	3038	2999	36.90
10	E	1432	1413	0.98
10	E	1432	1413	0.98
11	E	1427	1408	0.00
11	E	1427	1408	0.00
12	E	708	699	48.02
12	E	708	699	48.02
13	E	619	611	0.00
13	E	619	611	0.00
14	E	129	127	2.15
14	E	129	127	2.15

Unscaled Zero Point Vibrational Energy (zpe) 15066.5 cm^-1
Scaled (by 0.987) Zero Point Vibrational Energy (zpe) 14870.6 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 B97D3/6-311+G(3df,2p)

A	B	C
2.66300	0.13065	0.13065

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

Geometric Data calculated at B97D3/6-311+G(3df,2p)

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
Zn1	0.000	0.000	0.000
C2	0.000	0.000	1.961
C3	0.000	0.000	-1.961
H4	-0.001	1.023	2.355
H5	0.001	1.023	-2.355
H6	-0.885	-0.513	2.355
H7	0.887	-0.510	2.355
H8	0.885	-0.513	-2.355
H9	-0.887	-0.510	-2.355

Atom - Atom Distances (Å)

	Zn1	C2	C3	H4	H5	H6	H7	H8	H9
Zn1		1.9613	1.9613	2.5679	2.5679	2.5679	2.5679	2.5679	2.5679
C2	1.9613		3.9225	1.0964	4.4361	1.0964	1.0964	4.4361	4.4361
C3	1.9613	3.9225		4.4361	1.0964	4.4361	4.4361	1.0964	1.0964
H4	2.5679	1.0964	4.4361		4.7105	1.7722	1.7722	5.0333	5.0323
H5	2.5679	4.4361	1.0964	4.7105		5.0333	5.0323	1.7722	1.7722
H6	2.5679	1.0964	4.4361	1.7722	5.0333		1.7722	5.0323	4.7105
H7	2.5679	1.0964	4.4361	1.7722	5.0323	1.7722		4.7105	5.0333
H8	2.5679	4.4361	1.0964	5.0333	1.7722	5.0323	4.7105		1.7722
H9	2.5679	4.4361	1.0964	5.0323	1.7722	4.7105	5.0333	1.7722

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	111.060	Zn1	C2	H6	111.060
Zn1	C2	H7	111.060	Zn1	C3	H5	111.060
Zn1	C3	H8	111.060	Zn1	C3	H9	111.060
C2	Zn1	C3	180.000	H4	C2	H6	107.837
H4	C2	H7	107.837	H5	C3	H8	107.837
H5	C3	H9	107.837	H6	C2	H7	107.837
H8	C3	H9	107.837

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	Zn	0.016
2	C	-0.420
3	C	-0.420
4	H	0.137
5	H	0.137
6	H	0.137
7	H	0.137
8	H	0.137
9	H	0.137

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	-28.139	0.000	0.000
y	0.000	-28.139	0.000
z	0.000	0.000	-34.262

Traceless
	x	y	z
x	3.061	0.000	0.000
y	0.000	3.061	0.000
z	0.000	0.000	-6.122

Polar
3z²-r²	-12.244
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	6.601	0.000	0.000
y	0.000	6.601	0.000
z	0.000	0.000	11.736

<r²> (average value of r²) Å²

<r²>	104.572
(<r²>)^1/2	10.226

Conformer 3 (C2V)

Jump to S1C1 S1C2

Energy calculated at B97D3/6-311+G(3df,2p)

	hartrees
Energy at 0K	-1859.959934
Energy at 298.15K
HF Energy	-1859.959934
Nuclear repulsion energy	163.472400

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 B97D3/6-311+G(3df,2p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	2965	2926	0.00
2	A_1g	1176	1161	0.00
3	A_1g	473	467	0.00
4	A_1u	35i	35i	0.00
5	A_2u	2963	2924	53.58
6	A_2u	1179	1164	0.71
7	A_2u	575	568	48.35
8	E_g	3042	3002	0.00
8	E_g	3042	3002	0.00
9	E_g	1428	1410	0.00
9	E_g	1428	1410	0.00
10	E_g	618	610	0.00
10	E_g	618	610	0.00
11	E_u	3041	3002	36.67
11	E_u	3041	3002	36.68
12	E_u	1430	1412	0.94
12	E_u	1430	1412	0.94
13	E_u	706	697	48.13
13	E_u	706	697	48.13
14	E_u	128	126	2.11
14	E_u	128	126	2.11

Unscaled Zero Point Vibrational Energy (zpe) 15041.3 cm^-1
Scaled (by 0.987) Zero Point Vibrational Energy (zpe) 14845.8 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 B97D3/6-311+G(3df,2p)

A	B	C
2.66211	0.13057	0.13057

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

Geometric Data calculated at B97D3/6-311+G(3df,2p)

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
Zn1	0.000	0.000	0.000
C2	0.000	0.000	1.962
C3	0.000	0.000	-1.962
H4	0.000	1.023	2.355
H5	0.886	0.512	-2.355
H6	-0.886	-0.512	2.355
H7	0.886	-0.512	2.355
H8	0.000	-1.023	-2.355
H9	-0.886	0.512	-2.355

Atom - Atom Distances (Å)

	Zn1	C2	C3	H4	H5	H6	H7	H8	H9
Zn1		1.9622	1.9622	2.5676	2.5676	2.5676	2.5676	2.5676	2.5676
C2	1.9622		3.9244	1.0961	4.4367	1.0961	1.0961	4.4367	4.4367
C3	1.9622	3.9244		4.4367	1.0961	4.4367	4.4367	1.0961	1.0961
H4	2.5676	1.0961	4.4367		4.8195	1.7725	1.7725	5.1351	4.8195
H5	2.5676	4.4367	1.0961	4.8195		5.1351	4.8195	1.7725	1.7725
H6	2.5676	1.0961	4.4367	1.7725	5.1351		1.7725	4.8195	4.8195
H7	2.5676	1.0961	4.4367	1.7725	4.8195	1.7725		4.8195	5.1351
H8	2.5676	4.4367	1.0961	5.1351	1.7725	4.8195	4.8195		1.7725
H9	2.5676	4.4367	1.0961	4.8195	1.7725	4.8195	5.1351	1.7725

picture of dimethyl zinc state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Zn1	C2	H4	110.989	Zn1	C2	H6	110.989
Zn1	C2	H7	110.989	Zn1	C3	H5	110.989
Zn1	C3	H8	110.989	Zn1	C3	H9	110.989
C2	Zn1	C3	180.000	H4	C2	H6	107.912
H4	C2	H7	107.912	H5	C3	H8	107.912
H5	C3	H9	107.912	H6	C2	H7	107.912
H8	C3	H9	107.912

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	Zn	0.017
2	C	-0.420
3	C	-0.420
4	H	0.137
5	H	0.137
6	H	0.137
7	H	0.137
8	H	0.137
9	H	0.137

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	-28.135	0.000	0.000
y	0.000	-28.135	0.000
z	0.000	0.000	-34.280

Traceless
	x	y	z
x	3.073	0.000	0.000
y	0.000	3.073	0.000
z	0.000	0.000	-6.146

Polar
3z²-r²	-12.292
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	6.601	0.000	0.000
y	0.000	6.601	0.000
z	0.000	0.000	11.749

<r²> (average value of r²) Å²

<r²>	104.610
(<r²>)^1/2	10.228

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

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3D)

Conformer 3 (C2V)

	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: B97D3/6-311+G(3df,2p)

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3D)

Conformer 3 (C2V)

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