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 HF/daug-cc-pVTZ

	hartrees
Energy at 0K	-1857.082404
Energy at 298.15K
HF Energy	-1857.082404
Nuclear repulsion energy	161.588675

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/daug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3132	2834	0.00
2	A₁'	1306	1182	0.00
3	A₁'	493	446	0.00
4	A₁"	8i	8i	0.00
5	A₂"	3129	2831	76.19
6	A₂"	1305	1181	4.30
7	A₂"	596	539	48.90
8	E'	3195	2890	61.01
8	E'	3195	2890	61.01
9	E'	1571	1421	0.15
9	E'	1571	1421	0.15
10	E'	725	656	80.25
10	E'	725	656	80.25
11	E'	129	117	7.73
11	E'	129	117	7.73
12	E"	3195	2890	0.00
12	E"	3195	2890	0.00
13	E"	1567	1417	0.00
13	E"	1567	1417	0.00
14	E"	640	579	0.00
14	E"	640	579	0.00

Unscaled Zero Point Vibrational Energy (zpe) 15997.8 cm^-1
Scaled (by 0.9046) Zero Point Vibrational Energy (zpe) 14471.6 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 HF/daug-cc-pVTZ

A	B	C
2.72466	0.12674	0.12674

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

Geometric Data calculated at HF/daug-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	1.994
C3	0.000	0.000	-1.994
H4	0.000	1.012	2.389
H5	0.000	1.012	-2.389
H6	-0.876	-0.506	2.389
H7	0.876	-0.506	2.389
H8	0.876	-0.506	-2.389
H9	-0.876	-0.506	-2.389

Atom - Atom Distances (Å)

	Zn1	C2	C3	H4	H5	H6	H7	H8	H9
Zn1		1.9939	1.9939	2.5941	2.5941	2.5941	2.5941	2.5941	2.5941
C2	1.9939		3.9878	1.0858	4.4978	1.0858	1.0858	4.4978	4.4978
C3	1.9939	3.9878		4.4978	1.0858	4.4978	4.4978	1.0858	1.0858
H4	2.5941	1.0858	4.4978		4.7774	1.7520	1.7520	5.0885	5.0885
H5	2.5941	4.4978	1.0858	4.7774		5.0885	5.0885	1.7520	1.7520
H6	2.5941	1.0858	4.4978	1.7520	5.0885		1.7520	5.0885	4.7774
H7	2.5941	1.0858	4.4978	1.7520	5.0885	1.7520		4.7774	5.0885
H8	2.5941	4.4978	1.0858	5.0885	1.7520	5.0885	4.7774		1.7520
H9	2.5941	4.4978	1.0858	5.0885	1.7520	4.7774	5.0885	1.7520

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	111.322	Zn1	C2	H6	111.322
Zn1	C2	H7	111.322	Zn1	C3	H5	111.322
Zn1	C3	H8	111.322	Zn1	C3	H9	111.322
C2	Zn1	C3	180.000	H4	C2	H6	107.559
H4	C2	H7	107.559	H5	C3	H8	107.559
H5	C3	H9	107.559	H6	C2	H7	107.559
H8	C3	H9	107.559

Electronic energy levels

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

Number	Element	Mulliken
1	Zn	-0.634
2	C	-1.425
3	C	-1.425
4	H	0.581
5	H	0.581
6	H	0.581
7	H	0.581
8	H	0.581
9	H	0.581

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	-27.599	0.000	0.000
y	0.000	-27.599	0.000
z	0.000	0.000	-36.965

Traceless
	x	y	z
x	4.683	0.000	0.000
y	0.000	4.683	0.000
z	0.000	0.000	-9.366

Polar
3z²-r²	-18.733
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	6.207	0.000	0.000
y	0.000	6.207	0.000
z	0.000	0.000	9.845

<r²> (average value of r²) Å²

<r²>	107.269
(<r²>)^1/2	10.357

Conformer 2 (D3D)

Jump to S1C1 S1C3

Energy calculated at HF/daug-cc-pVTZ

	hartrees
Energy at 0K	-1857.082404
Energy at 298.15K
HF Energy	-1857.082404
Nuclear repulsion energy	161.594192

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/daug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3133	2834	0.00
2	A₁	1306	1182	0.00
3	A₁	493	446	0.00
4	A₁	13i	12i	0.00
5	A₂	3130	2831	76.16
6	A₂	1305	1181	4.32
7	A₂	596	539	48.88
8	E	3195	2890	60.97
8	E	3195	2890	60.97
9	E	3195	2890	0.00
9	E	3195	2890	0.00
10	E	1570	1421	0.15
10	E	1570	1421	0.15
11	E	1567	1417	0.00
11	E	1567	1417	0.00
12	E	725	656	80.25
12	E	725	656	80.25
13	E	640	579	0.00
13	E	640	579	0.00
14	E	129	117	7.73
14	E	129	117	7.73

Unscaled Zero Point Vibrational Energy (zpe) 15995.5 cm^-1
Scaled (by 0.9046) Zero Point Vibrational Energy (zpe) 14469.5 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 HF/daug-cc-pVTZ

A	B	C
2.72455	0.12675	0.12675

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

Geometric Data calculated at HF/daug-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	1.994
C3	0.000	0.000	-1.994
H4	-0.002	1.012	2.389
H5	0.002	1.012	-2.389
H6	-0.875	-0.507	2.389
H7	0.877	-0.504	2.389
H8	0.875	-0.507	-2.389
H9	-0.877	-0.504	-2.389

Atom - Atom Distances (Å)

	Zn1	C2	C3	H4	H5	H6	H7	H8	H9
Zn1		1.9938	1.9938	2.5939	2.5939	2.5939	2.5939	2.5939	2.5939
C2	1.9938		3.9877	1.0858	4.4976	1.0858	1.0858	4.4976	4.4976
C3	1.9938	3.9877		4.4976	1.0858	4.4976	4.4976	1.0858	1.0858
H4	2.5939	1.0858	4.4976		4.7771	1.7520	1.7520	5.0889	5.0875
H5	2.5939	4.4976	1.0858	4.7771		5.0889	5.0875	1.7520	1.7520
H6	2.5939	1.0858	4.4976	1.7520	5.0889		1.7520	5.0875	4.7771
H7	2.5939	1.0858	4.4976	1.7520	5.0875	1.7520		4.7771	5.0889
H8	2.5939	4.4976	1.0858	5.0889	1.7520	5.0875	4.7771		1.7520
H9	2.5939	4.4976	1.0858	5.0875	1.7520	4.7771	5.0889	1.7520

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	111.316	Zn1	C2	H6	111.316
Zn1	C2	H7	111.316	Zn1	C3	H5	111.316
Zn1	C3	H8	111.316	Zn1	C3	H9	111.316
C2	Zn1	C3	180.000	H4	C2	H6	107.565
H4	C2	H7	107.565	H5	C3	H8	107.565
H5	C3	H9	107.565	H6	C2	H7	107.565
H8	C3	H9	107.565

Electronic energy levels

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

Number	Element	Mulliken
1	Zn	-0.634
2	C	-1.425
3	C	-1.425
4	H	0.581
5	H	0.581
6	H	0.581
7	H	0.581
8	H	0.581
9	H	0.581

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	-27.598	0.000	0.000
y	0.000	-27.598	0.000
z	0.000	0.000	-36.966

Traceless
	x	y	z
x	4.684	0.000	0.000
y	0.000	4.684	0.000
z	0.000	0.000	-9.368

Polar
3z²-r²	-18.737
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	6.206	0.000	0.000
y	0.000	6.206	0.000
z	0.000	0.000	9.845

<r²> (average value of r²) Å²

<r²>	107.262
(<r²>)^1/2	10.357

Conformer 3 (C2V)

Jump to S1C1 S1C2

Energy calculated at HF/daug-cc-pVTZ

	hartrees
Energy at 0K	-1857.082408
Energy at 298.15K	-1857.087801
HF Energy	-1857.082408
Nuclear repulsion energy	161.596271

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/daug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3132	2834	0.00
2	A_1g	1306	1182	0.00
3	A_1g	493	446	0.00
4	A_1u	10	9	0.00
5	A_2u	3130	2831	76.14
6	A_2u	1305	1181	4.33
7	A_2u	596	539	48.89
8	E_g	3195	2890	0.00
8	E_g	3195	2890	0.00
9	E_g	1568	1418	0.00
9	E_g	1568	1418	0.00
10	E_g	641	579	0.00
10	E_g	641	579	0.00
11	E_u	3195	2890	61.04
11	E_u	3195	2890	61.04
12	E_u	1569	1420	0.14
12	E_u	1569	1420	0.14
13	E_u	725	655	80.28
13	E_u	725	655	80.28
14	E_u	129	117	7.72
14	E_u	129	117	7.72

Unscaled Zero Point Vibrational Energy (zpe) 16006.8 cm^-1
Scaled (by 0.9046) Zero Point Vibrational Energy (zpe) 14479.7 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/daug-cc-pVTZ

A	B	C
2.72446	0.12675	0.12675

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

Geometric Data calculated at HF/daug-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	1.994
C3	0.000	0.000	-1.994
H4	0.000	1.012	2.389
H5	0.876	0.506	-2.389
H6	-0.876	-0.506	2.389
H7	0.876	-0.506	2.389
H8	0.000	-1.012	-2.389
H9	-0.876	0.506	-2.389

Atom - Atom Distances (Å)

	Zn1	C2	C3	H4	H5	H6	H7	H8	H9
Zn1		1.9938	1.9938	2.5939	2.5939	2.5939	2.5939	2.5939	2.5939
C2	1.9938		3.9876	1.0858	4.4975	1.0858	1.0858	4.4975	4.4975
C3	1.9938	3.9876		4.4975	1.0858	4.4975	4.4975	1.0858	1.0858
H4	2.5939	1.0858	4.4975		4.8829	1.7521	1.7521	5.1877	4.8829
H5	2.5939	4.4975	1.0858	4.8829		5.1877	4.8829	1.7521	1.7521
H6	2.5939	1.0858	4.4975	1.7521	5.1877		1.7521	4.8829	4.8829
H7	2.5939	1.0858	4.4975	1.7521	4.8829	1.7521		4.8829	5.1877
H8	2.5939	4.4975	1.0858	5.1877	1.7521	4.8829	4.8829		1.7521
H9	2.5939	4.4975	1.0858	4.8829	1.7521	4.8829	5.1877	1.7521

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	111.316	Zn1	C2	H6	111.316
Zn1	C2	H7	111.316	Zn1	C3	H5	111.316
Zn1	C3	H8	111.316	Zn1	C3	H9	111.316
C2	Zn1	C3	180.000	H4	C2	H6	107.566
H4	C2	H7	107.566	H5	C3	H8	107.566
H5	C3	H9	107.566	H6	C2	H7	107.566
H8	C3	H9	107.566

Electronic energy levels

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

Number	Element	Mulliken
1	Zn	-0.658
2	C	-1.382
3	C	-1.382
4	H	0.570
5	H	0.570
6	H	0.570
7	H	0.570
8	H	0.570
9	H	0.570

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	-27.598	0.000	0.000
y	0.000	-27.598	0.000
z	0.000	0.000	-36.965

Traceless
	x	y	z
x	4.684	0.000	0.000
y	0.000	4.684	0.000
z	0.000	0.000	-9.367

Polar
3z²-r²	-18.734
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	6.207	0.000	0.000
y	0.000	6.207	0.000
z	0.000	0.000	9.845

<r²> (average value of r²) Å²

<r²>	107.259
(<r²>)^1/2	10.357

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

using model chemistry: HF/daug-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: HF/daug-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)