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/aug-cc-pVTZ

	hartrees
Energy at 0K	-1860.106842
Energy at 298.15K
HF Energy	-1860.106842
Nuclear repulsion energy	163.612146

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	2967	2922	0.00
2	A₁'	1175	1157	0.00
3	A₁'	478	471	0.00
4	A₁"	38i	37i	0.00
5	A₂"	2965	2920	51.27
6	A₂"	1178	1160	0.68
7	A₂"	580	571	48.07
8	E'	3043	2996	36.20
8	E'	3043	2996	36.20
9	E'	1430	1408	0.63
9	E'	1430	1408	0.63
10	E'	705	694	45.92
10	E'	705	694	45.92
11	E'	132	130	2.11
11	E'	132	130	2.11
12	E"	3043	2996	0.00
12	E"	3043	2996	0.00
13	E"	1425	1403	0.00
13	E"	1425	1403	0.00
14	E"	615	606	0.00
14	E"	615	606	0.00

Unscaled Zero Point Vibrational Energy (zpe) 15043.7 cm^-1
Scaled (by 0.9847) Zero Point Vibrational Energy (zpe) 14813.5 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/aug-cc-pVTZ

A	B	C
2.66402	0.13083	0.13083

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

Geometric Data calculated at B97D3/aug-cc-pVTZ

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	1.960
C3	0.000	0.000	-1.960
H4	0.000	1.023	2.354
H5	0.000	1.023	-2.354
H6	-0.886	-0.511	2.354
H7	0.886	-0.511	2.354
H8	0.886	-0.511	-2.354
H9	-0.886	-0.511	-2.354

Atom - Atom Distances (Å)

	Zn1	C2	C3	H4	H5	H6	H7	H8	H9
Zn1		1.9598	1.9598	2.5667	2.5667	2.5667	2.5667	2.5667	2.5667
C2	1.9598		3.9196	1.0963	4.4334	1.0963	1.0963	4.4334	4.4334
C3	1.9598	3.9196		4.4334	1.0963	4.4334	4.4334	1.0963	1.0963
H4	2.5667	1.0963	4.4334		4.7080	1.7718	1.7718	5.0303	5.0303
H5	2.5667	4.4334	1.0963	4.7080		5.0303	5.0303	1.7718	1.7718
H6	2.5667	1.0963	4.4334	1.7718	5.0303		1.7718	5.0303	4.7080
H7	2.5667	1.0963	4.4334	1.7718	5.0303	1.7718		4.7080	5.0303
H8	2.5667	4.4334	1.0963	5.0303	1.7718	5.0303	4.7080		1.7718
H9	2.5667	4.4334	1.0963	5.0303	1.7718	4.7080	5.0303	1.7718

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	111.074	Zn1	C2	H6	111.074
Zn1	C2	H7	111.074	Zn1	C3	H5	111.074
Zn1	C3	H8	111.074	Zn1	C3	H9	111.074
C2	Zn1	C3	180.000	H4	C2	H6	107.822
H4	C2	H7	107.822	H5	C3	H8	107.822
H5	C3	H9	107.822	H6	C2	H7	107.822
H8	C3	H9	107.822

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	Zn	0.254
2	C	-0.714
3	C	-0.714
4	H	0.196
5	H	0.196
6	H	0.196
7	H	0.196
8	H	0.196
9	H	0.196

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	-28.097	0.000	0.000
y	0.000	-28.097	0.000
z	0.000	0.000	-34.346

Traceless
	x	y	z
x	3.125	0.000	0.000
y	0.000	3.125	0.000
z	0.000	0.000	-6.249

Polar
3z²-r²	-12.498
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	6.825	0.000	0.000
y	0.000	6.825	0.000
z	0.000	0.000	11.801

<r²> (average value of r²) Å²

<r²>	104.466
(<r²>)^1/2	10.221

Conformer 2 (D3D)

Jump to S1C1 S1C3

Energy calculated at B97D3/aug-cc-pVTZ

	hartrees
Energy at 0K	-1860.106842
Energy at 298.15K
HF Energy	-1860.106842
Nuclear repulsion energy	163.613774

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2967	2921	0.00
2	A₁	1176	1158	0.00
3	A₁	478	471	0.00
4	A₁	27i	26i	0.00
5	A₂	2964	2919	51.32
6	A₂	1178	1160	0.67
7	A₂	580	571	48.09
8	E	3042	2995	35.99
8	E	3042	2995	35.88
9	E	3041	2995	0.38
9	E	3041	2995	0.26
10	E	1430	1408	0.63
10	E	1430	1408	0.63
11	E	1425	1403	0.00
11	E	1425	1403	0.00
12	E	705	694	45.91
12	E	705	694	45.91
13	E	616	606	0.00
13	E	616	606	0.00
14	E	132	130	2.12
14	E	132	130	2.12

Unscaled Zero Point Vibrational Energy (zpe) 15048.4 cm^-1
Scaled (by 0.9847) Zero Point Vibrational Energy (zpe) 14818.2 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/aug-cc-pVTZ

A	B	C
2.66387	0.13084	0.13084

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

Geometric Data calculated at B97D3/aug-cc-pVTZ

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	1.960
C3	0.000	0.000	-1.960
H4	-0.001	1.023	2.354
H5	0.001	1.023	-2.354
H6	-0.885	-0.513	2.354
H7	0.887	-0.510	2.354
H8	0.885	-0.513	-2.354
H9	-0.887	-0.510	-2.354

Atom - Atom Distances (Å)

	Zn1	C2	C3	H4	H5	H6	H7	H8	H9
Zn1		1.9597	1.9597	2.5668	2.5668	2.5668	2.5668	2.5668	2.5668
C2	1.9597		3.9194	1.0964	4.4334	1.0964	1.0964	4.4334	4.4334
C3	1.9597	3.9194		4.4334	1.0964	4.4334	4.4334	1.0964	1.0964
H4	2.5668	1.0964	4.4334		4.7082	1.7719	1.7719	5.0311	5.0301
H5	2.5668	4.4334	1.0964	4.7082		5.0311	5.0301	1.7719	1.7719
H6	2.5668	1.0964	4.4334	1.7719	5.0311		1.7719	5.0301	4.7082
H7	2.5668	1.0964	4.4334	1.7719	5.0301	1.7719		4.7082	5.0311
H8	2.5668	4.4334	1.0964	5.0311	1.7719	5.0301	4.7082		1.7719
H9	2.5668	4.4334	1.0964	5.0301	1.7719	4.7082	5.0311	1.7719

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	111.085	Zn1	C2	H6	111.085
Zn1	C2	H7	111.085	Zn1	C3	H5	111.085
Zn1	C3	H8	111.085	Zn1	C3	H9	111.085
C2	Zn1	C3	180.000	H4	C2	H6	107.811
H4	C2	H7	107.811	H5	C3	H8	107.811
H5	C3	H9	107.811	H6	C2	H7	107.811
H8	C3	H9	107.811

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	Zn	0.255
2	C	-0.714
3	C	-0.714
4	H	0.196
5	H	0.196
6	H	0.196
7	H	0.196
8	H	0.196
9	H	0.196

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	-28.098	0.000	0.000
y	0.000	-28.098	0.000
z	0.000	0.000	-34.344

Traceless
	x	y	z
x	3.123	0.000	0.000
y	0.000	3.123	0.000
z	0.000	0.000	-6.246

Polar
3z²-r²	-12.492
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	6.825	0.000	0.000
y	0.000	6.825	0.000
z	0.000	0.000	11.800

<r²> (average value of r²) Å²

<r²>	104.465
(<r²>)^1/2	10.221

Conformer 3 (C2V)

Jump to S1C1 S1C2

Energy calculated at B97D3/aug-cc-pVTZ

	hartrees
Energy at 0K	-1860.106859
Energy at 298.15K
HF Energy	-1860.106859
Nuclear repulsion energy	163.580523

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	2969	2923	0.00
2	A_1g	1173	1155	0.00
3	A_1g	477	470	0.00
4	A_1u	37i	37i	0.00
5	A_2u	2966	2921	51.13
6	A_2u	1176	1158	0.69
7	A_2u	579	570	47.95
8	E_g	3044	2998	0.00
8	E_g	3044	2998	0.00
9	E_g	1426	1404	0.00
9	E_g	1426	1404	0.00
10	E_g	615	606	0.00
10	E_g	615	606	0.00
11	E_u	3044	2998	36.06
11	E_u	3044	2998	36.06
12	E_u	1428	1406	0.61
12	E_u	1428	1406	0.61
13	E_u	704	693	46.00
13	E_u	704	693	46.00
14	E_u	132	130	2.09
14	E_u	132	130	2.09

Unscaled Zero Point Vibrational Energy (zpe) 15044.1 cm^-1
Scaled (by 0.9847) Zero Point Vibrational Energy (zpe) 14814.0 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 B97D3/aug-cc-pVTZ

A	B	C
2.66299	0.13077	0.13077

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

Geometric Data calculated at B97D3/aug-cc-pVTZ

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	1.960
C3	0.000	0.000	-1.960
H4	0.000	1.023	2.354
H5	0.886	0.512	-2.354
H6	-0.886	-0.512	2.354
H7	0.886	-0.512	2.354
H8	0.000	-1.023	-2.354
H9	-0.886	0.512	-2.354

Atom - Atom Distances (Å)

	Zn1	C2	C3	H4	H5	H6	H7	H8	H9
Zn1		1.9605	1.9605	2.5665	2.5665	2.5665	2.5665	2.5665	2.5665
C2	1.9605		3.9210	1.0961	4.4338	1.0961	1.0961	4.4338	4.4338
C3	1.9605	3.9210		4.4338	1.0961	4.4338	4.4338	1.0961	1.0961
H4	2.5665	1.0961	4.4338		4.8173	1.7722	1.7722	5.1329	4.8173
H5	2.5665	4.4338	1.0961	4.8173		5.1329	4.8173	1.7722	1.7722
H6	2.5665	1.0961	4.4338	1.7722	5.1329		1.7722	4.8173	4.8173
H7	2.5665	1.0961	4.4338	1.7722	4.8173	1.7722		4.8173	5.1329
H8	2.5665	4.4338	1.0961	5.1329	1.7722	4.8173	4.8173		1.7722
H9	2.5665	4.4338	1.0961	4.8173	1.7722	4.8173	5.1329	1.7722

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	111.021	Zn1	C2	H6	111.021
Zn1	C2	H7	111.021	Zn1	C3	H5	111.021
Zn1	C3	H8	111.021	Zn1	C3	H9	111.021
C2	Zn1	C3	180.000	H4	C2	H6	107.878
H4	C2	H7	107.878	H5	C3	H8	107.878
H5	C3	H9	107.878	H6	C2	H7	107.878
H8	C3	H9	107.878

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	Zn	0.264
2	C	-0.711
3	C	-0.711
4	H	0.193
5	H	0.193
6	H	0.193
7	H	0.193
8	H	0.193
9	H	0.193

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	-28.094	0.000	0.000
y	0.000	-28.094	0.000
z	0.000	0.000	-34.360

Traceless
	x	y	z
x	3.133	0.000	0.000
y	0.000	3.133	0.000
z	0.000	0.000	-6.266

Polar
3z²-r²	-12.532
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	6.826	0.000	0.000
y	0.000	6.826	0.000
z	0.000	0.000	11.813

<r²> (average value of r²) Å²

<r²>	104.494
(<r²>)^1/2	10.222

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

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3D)

Conformer 3 (C2V)

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

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3D)

Conformer 3 (C2V)

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