CCCBDB calculation results Page

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

Conformer 1 (D3H)

Jump to S1C2 S1C3

Energy calculated at HF/Def2TZVPP

	hartrees
Energy at 0K	-1857.042712
Energy at 298.15K	-1857.048111
HF Energy	-1857.042712
Nuclear repulsion energy	161.606980

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/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3137	2844	0.00
2	A₁'	1307	1185	0.00
3	A₁'	491	445	0.00
4	A₁"	10	9	0.00
5	A₂"	3134	2841	75.40
6	A₂"	1305	1183	3.74
7	A₂"	592	536	50.20
8	E'	3200	2901	60.66
8	E'	3200	2901	60.66
9	E'	1570	1423	0.17
9	E'	1570	1423	0.17
10	E'	727	659	83.57
10	E'	727	659	83.57
11	E'	130	118	7.80
11	E'	130	118	7.80
12	E"	3200	2901	0.00
12	E"	3200	2901	0.00
13	E"	1566	1419	0.00
13	E"	1566	1419	0.00
14	E"	639	580	0.00
14	E"	639	580	0.00

Unscaled Zero Point Vibrational Energy (zpe) 16020.2 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 14520.7 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/Def2TZVPP

A	B	C
2.72513	0.12676	0.12676

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

Geometric Data calculated at HF/Def2TZVPP

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	1.988
C3	0.000	0.000	-1.988
H4	0.000	1.010	2.388
H5	0.000	1.010	-2.388
H6	-0.874	-0.505	2.388
H7	0.874	-0.505	2.388
H8	0.874	-0.505	-2.388
H9	-0.874	-0.505	-2.388

Atom - Atom Distances (Å)

	Zn1	C2	C3	H4	H5	H6	H7	H8	H9
Zn1		1.9884	1.9884	2.5923	2.5923	2.5923	2.5923	2.5923	2.5923
C2	1.9884		3.9768	1.0856	4.4909	1.0856	1.0856	4.4909	4.4909
C3	1.9884	3.9768		4.4909	1.0856	4.4909	4.4909	1.0856	1.0856
H4	2.5923	1.0856	4.4909		4.7752	1.7486	1.7486	5.0853	5.0853
H5	2.5923	4.4909	1.0856	4.7752		5.0853	5.0853	1.7486	1.7486
H6	2.5923	1.0856	4.4909	1.7486	5.0853		1.7486	5.0853	4.7752
H7	2.5923	1.0856	4.4909	1.7486	5.0853	1.7486		4.7752	5.0853
H8	2.5923	4.4909	1.0856	5.0853	1.7486	5.0853	4.7752		1.7486
H9	2.5923	4.4909	1.0856	5.0853	1.7486	4.7752	5.0853	1.7486

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	111.573	Zn1	C2	H6	111.573
Zn1	C2	H7	111.573	Zn1	C3	H5	111.573
Zn1	C3	H8	111.573	Zn1	C3	H9	111.573
C2	Zn1	C3	180.000	H4	C2	H6	107.290
H4	C2	H7	107.290	H5	C3	H8	107.290
H5	C3	H9	107.290	H6	C2	H7	107.290
H8	C3	H9	107.290

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	Zn	0.688
2	C	-0.537
3	C	-0.537
4	H	0.064
5	H	0.064
6	H	0.064
7	H	0.064
8	H	0.064
9	H	0.064

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	-27.627	0.000	0.000
y	0.000	-27.627	0.000
z	0.000	0.000	-36.832

Traceless
	x	y	z
x	4.602	0.000	0.000
y	0.000	4.602	0.000
z	0.000	0.000	-9.205

Polar
3z²-r²	-18.410
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	5.989	0.000	0.000
y	0.000	5.989	0.000
z	0.000	0.000	9.335

<r²> (average value of r²) Å²

<r²>	107.231
(<r²>)^1/2	10.355

Conformer 2 (D3D)

Jump to S1C1 S1C3

Energy calculated at HF/Def2TZVPP

	hartrees
Energy at 0K	-1857.042712
Energy at 298.15K
HF Energy	-1857.042712
Nuclear repulsion energy	161.612165

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/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3137	2844	0.00
2	A₁	1307	1184	0.00
3	A₁	491	445	0.00
4	A₁	1i	1i	0.00
5	A₂	3135	2841	75.36
6	A₂	1305	1183	3.76
7	A₂	592	537	50.18
8	E	3201	2901	60.62
8	E	3201	2901	60.62
9	E	3200	2901	0.00
9	E	3200	2901	0.00
10	E	1570	1423	0.17
10	E	1570	1423	0.17
11	E	1566	1419	0.00
11	E	1566	1419	0.00
12	E	727	659	83.56
12	E	727	659	83.56
13	E	639	579	0.00
13	E	639	579	0.00
14	E	130	118	7.79
14	E	130	118	7.79

Unscaled Zero Point Vibrational Energy (zpe) 16014.8 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 14515.8 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 HF/Def2TZVPP

A	B	C
2.72498	0.12677	0.12677

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

Geometric Data calculated at HF/Def2TZVPP

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	1.990
C3	0.000	0.000	-1.990
H4	-0.002	1.009	2.390
H5	0.002	1.009	-2.390
H6	-0.873	-0.506	2.390
H7	0.875	-0.503	2.390
H8	0.873	-0.506	-2.390
H9	-0.875	-0.503	-2.390

Atom - Atom Distances (Å)

	Zn1	C2	C3	H4	H5	H6	H7	H8	H9
Zn1		1.9898	1.9898	2.5943	2.5943	2.5943	2.5943	2.5943	2.5943
C2	1.9898		3.9797	1.0858	4.4945	1.0858	1.0858	4.4945	4.4945
C3	1.9898	3.9797		4.4945	1.0858	4.4945	4.4945	1.0858	1.0858
H4	2.5943	1.0858	4.4945		4.7796	1.7485	1.7485	5.0901	5.0887
H5	2.5943	4.4945	1.0858	4.7796		5.0901	5.0887	1.7485	1.7485
H6	2.5943	1.0858	4.4945	1.7485	5.0901		1.7485	5.0887	4.7796
H7	2.5943	1.0858	4.4945	1.7485	5.0887	1.7485		4.7796	5.0901
H8	2.5943	4.4945	1.0858	5.0901	1.7485	5.0887	4.7796		1.7485
H9	2.5943	4.4945	1.0858	5.0887	1.7485	4.7796	5.0901	1.7485

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	111.614	Zn1	C2	H6	111.614
Zn1	C2	H7	111.614	Zn1	C3	H5	111.614
Zn1	C3	H8	111.614	Zn1	C3	H9	111.614
C2	Zn1	C3	180.000	H4	C2	H6	107.246
H4	C2	H7	107.246	H5	C3	H8	107.246
H5	C3	H9	107.246	H6	C2	H7	107.246
H8	C3	H9	107.246

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	Zn	0.687
2	C	-0.537
3	C	-0.537
4	H	0.064
5	H	0.064
6	H	0.064
7	H	0.064
8	H	0.064
9	H	0.064

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	-27.627	0.000	0.000
y	0.000	-27.627	0.000
z	0.000	0.000	-36.834

Traceless
	x	y	z
x	4.604	0.000	0.000
y	0.000	4.604	0.000
z	0.000	0.000	-9.207

Polar
3z²-r²	-18.415
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	5.989	0.000	0.000
y	0.000	5.989	0.000
z	0.000	0.000	9.335

<r²> (average value of r²) Å²

<r²>	107.224
(<r²>)^1/2	10.355

Conformer 3 (C2V)

Jump to S1C1 S1C2

Energy calculated at HF/Def2TZVPP

	hartrees
Energy at 0K	-1857.042710
Energy at 298.15K	-1857.048091
HF Energy	-1857.042710
Nuclear repulsion energy	161.614916

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/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3137	2844	0.00
2	A_1g	1307	1184	0.00
3	A_1g	491	445	0.00
4	A_1u	2	2	0.00
5	A_2u	3134	2841	75.55
6	A_2u	1305	1183	3.82
7	A_2u	592	537	50.18
8	E_g	3200	2901	0.00
8	E_g	3200	2901	0.00
9	E_g	1567	1420	0.00
9	E_g	1567	1420	0.00
10	E_g	640	580	0.00
10	E_g	640	580	0.00
11	E_u	3200	2901	60.70
11	E_u	3200	2901	60.70
12	E_u	1569	1422	0.15
12	E_u	1569	1422	0.15
13	E_u	726	658	83.21
13	E_u	726	658	83.21
14	E_u	130	118	7.78
14	E_u	130	118	7.78

Unscaled Zero Point Vibrational Energy (zpe) 16015.9 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 14516.8 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 HF/Def2TZVPP

A	B	C
2.72490	0.12678	0.12678

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

Geometric Data calculated at HF/Def2TZVPP

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	1.989
C3	0.000	0.000	-1.989
H4	0.000	1.009	2.389
H5	0.874	0.504	-2.389
H6	-0.874	-0.504	2.389
H7	0.874	-0.504	2.389
H8	0.000	-1.009	-2.389
H9	-0.874	0.504	-2.389

Atom - Atom Distances (Å)

	Zn1	C2	C3	H4	H5	H6	H7	H8	H9
Zn1		1.9888	1.9888	2.5934	2.5934	2.5934	2.5934	2.5934	2.5934
C2	1.9888		3.9776	1.0852	4.4927	1.0852	1.0852	4.4927	4.4927
C3	1.9888	3.9776		4.4927	1.0852	4.4927	4.4927	1.0852	1.0852
H4	2.5934	1.0852	4.4927		4.8837	1.7471	1.7471	5.1868	4.8837
H5	2.5934	4.4927	1.0852	4.8837		5.1868	4.8837	1.7471	1.7471
H6	2.5934	1.0852	4.4927	1.7471	5.1868		1.7471	4.8837	4.8837
H7	2.5934	1.0852	4.4927	1.7471	4.8837	1.7471		4.8837	5.1868
H8	2.5934	4.4927	1.0852	5.1868	1.7471	4.8837	4.8837		1.7471
H9	2.5934	4.4927	1.0852	4.8837	1.7471	4.8837	5.1868	1.7471

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	111.651	Zn1	C2	H6	111.651
Zn1	C2	H7	111.651	Zn1	C3	H5	111.651
Zn1	C3	H8	111.651	Zn1	C3	H9	111.651
C2	Zn1	C3	180.000	H4	C2	H6	107.206
H4	C2	H7	107.206	H5	C3	H8	107.206
H5	C3	H9	107.206	H6	C2	H7	107.206
H8	C3	H9	107.206

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	Zn	0.689
2	C	-0.538
3	C	-0.538
4	H	0.065
5	H	0.065
6	H	0.065
7	H	0.065
8	H	0.065
9	H	0.065

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	-27.627	0.000	0.000
y	0.000	-27.627	0.000
z	0.000	0.000	-36.842

Traceless
	x	y	z
x	4.607	0.000	0.000
y	0.000	4.607	0.000
z	0.000	0.000	-9.215

Polar
3z²-r²	-18.429
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	5.985	0.000	0.000
y	0.000	5.985	0.000
z	0.000	0.000	9.329

<r²> (average value of r²) Å²

<r²>	107.222
(<r²>)^1/2	10.355

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

using model chemistry: HF/Def2TZVPP

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: HF/Def2TZVPP

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3D)

Conformer 3 (C2V)

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