CCCBDB calculation results Page

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

Conformer 1 (D3H)

Jump to S1C2 S1C3

Energy calculated at wB97X-D/6-31G*

	hartrees
Energy at 0K	-1858.914549
Energy at 298.15K	-1858.920140
HF Energy	-1858.914549
Nuclear repulsion energy

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 wB97X-D/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3063	2905	0.00
2	A₁'	1308	1241	0.00
3	A₁'	553	525	0.00
4	A₁"	79	75	0.00
5	A₂"	3061	2903	30.67
6	A₂"	1304	1237	14.23
7	A₂"	653	620	35.34
8	E'	3135	2974	36.95
8	E'	3135	2974	37.04
9	E'	1491	1414	2.06
9	E'	1491	1414	2.07
10	E'	758	719	88.79
10	E'	757	718	88.61
11	E'	123	117	2.89
11	E'	123	117	2.88
12	E"	3135	2974	0.00
12	E"	3135	2974	0.00
13	E"	1488	1411	0.00
13	E"	1488	1411	0.00
14	E"	653	619	4.16
14	E"	653	619	0.00

Unscaled Zero Point Vibrational Energy (zpe) 15792.7 cm^-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 14979.4 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 wB97X-D/6-31G*

A	B	C
2.70028	0.13650	0.13650

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

Geometric Data calculated at wB97X-D/6-31G*

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	1.916
C3	0.000	0.000	-1.916
H4	0.000	1.019	2.320
H5	0.000	1.019	-2.320
H6	-0.882	-0.509	2.320
H7	0.882	-0.509	2.320
H8	0.882	-0.509	-2.320
H9	-0.882	-0.509	-2.320

Atom - Atom Distances (Å)

	Zn1	C2	C3	H4	H5	H6	H7	H8	H9
Zn1		1.9159	1.9159	2.5340	2.5340	2.5340	2.5340	2.5340	2.5340
C2	1.9159		3.8318	1.0962	4.3569	1.0962	1.0962	4.3569	4.3569
C3	1.9159	3.8318		4.3569	1.0962	4.3569	4.3569	1.0962	1.0962
H4	2.5340	1.0962	4.3569		4.6402	1.7649	1.7649	4.9645	4.9645
H5	2.5340	4.3569	1.0962	4.6402		4.9645	4.9645	1.7649	1.7649
H6	2.5340	1.0962	4.3569	1.7649	4.9645		1.7649	4.9645	4.6402
H7	2.5340	1.0962	4.3569	1.7649	4.9645	1.7649		4.6402	4.9645
H8	2.5340	4.3569	1.0962	4.9645	1.7649	4.9645	4.6402		1.7649
H9	2.5340	4.3569	1.0962	4.9645	1.7649	4.6402	4.9645	1.7649

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	111.636	Zn1	C2	H6	111.636
Zn1	C2	H7	111.636	Zn1	C3	H5	111.636
Zn1	C3	H8	111.636	Zn1	C3	H9	111.636
C2	Zn1	C3	180.000	H4	C2	H6	107.222
H4	C2	H7	107.222	H5	C3	H8	107.222
H5	C3	H9	107.222	H6	C2	H7	107.222
H8	C3	H9	107.222

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G* Charges (e)

Number	Element	Mulliken
1	Zn	0.601
2	C	-0.832
3	C	-0.832
4	H	0.177
5	H	0.177
6	H	0.177
7	H	0.177
8	H	0.177
9	H	0.177

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	-27.431	0.000	0.000
y	0.000	-27.431	0.000
z	0.000	0.000	-33.277

Traceless
	x	y	z
x	2.923	0.000	0.000
y	0.000	2.923	0.000
z	0.000	0.000	-5.846

Polar
3z²-r²	-11.692
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	5.535	0.000	0.000
y	0.000	5.535	0.000
z	0.000	0.000	8.104

<r²> (average value of r²) Å²

<r²>	100.834
(<r²>)^1/2	10.042

Conformer 2 (D3D)

Jump to S1C1 S1C3

Energy calculated at wB97X-D/6-31G*

	hartrees
Energy at 0K	-1858.914559
Energy at 298.15K	-1858.920195
HF Energy	-1858.914559
Nuclear repulsion energy

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 wB97X-D/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3062	2904	0.00
2	A₁	1308	1241	0.00
3	A₁	553	525	0.00
4	A₁	103	97	0.00
5	A₂	3060	2902	30.77
6	A₂	1305	1238	14.11
7	A₂	653	619	38.99
8	E	3134	2973	30.57
8	E	3134	2973	28.91
9	E	3134	2973	8.21
9	E	3134	2973	6.48
10	E	1493	1416	2.01
10	E	1493	1416	2.01
11	E	1490	1413	0.08
11	E	1490	1413	0.08
12	E	758	719	88.86
12	E	758	719	88.68
13	E	654	620	0.55
13	E	653	620	0.00
14	E	124	117	2.90
14	E	123	117	2.89

Unscaled Zero Point Vibrational Energy (zpe) 15806.5 cm^-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 14992.5 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 wB97X-D/6-31G*

A	B	C
2.70161	0.13645	0.13645

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

Geometric Data calculated at wB97X-D/6-31G*

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	1.915
C3	0.000	0.000	-1.915
H4	-0.005	1.019	2.319
H5	0.005	1.019	-2.319
H6	-0.880	-0.513	2.319
H7	0.885	-0.506	2.319
H8	0.880	-0.513	-2.319
H9	-0.885	-0.506	-2.319

Atom - Atom Distances (Å)

	Zn1	C2	C3	H4	H5	H6	H7	H8	H9
Zn1		1.9147	1.9147	2.5334	2.5334	2.5334	2.5334	2.5334	2.5334
C2	1.9147		3.8293	1.0964	4.3550	1.0964	1.0964	4.3550	4.3550
C3	1.9147	3.8293		4.3550	1.0964	4.3550	4.3550	1.0964	1.0964
H4	2.5334	1.0964	4.3550		4.6389	1.7648	1.7648	4.9649	4.9616
H5	2.5334	4.3550	1.0964	4.6389		4.9649	4.9616	1.7648	1.7648
H6	2.5334	1.0964	4.3550	1.7648	4.9649		1.7648	4.9616	4.6389
H7	2.5334	1.0964	4.3550	1.7648	4.9616	1.7648		4.6389	4.9649
H8	2.5334	4.3550	1.0964	4.9649	1.7648	4.9616	4.6389		1.7648
H9	2.5334	4.3550	1.0964	4.9616	1.7648	4.6389	4.9649	1.7648

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	111.667	Zn1	C2	H6	111.667
Zn1	C2	H7	111.667	Zn1	C3	H5	111.667
Zn1	C3	H8	111.667	Zn1	C3	H9	111.667
C2	Zn1	C3	180.000	H4	C2	H6	107.189
H4	C2	H7	107.189	H5	C3	H8	107.189
H5	C3	H9	107.189	H6	C2	H7	107.189
H8	C3	H9	107.189

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G* Charges (e)

Number	Element	Mulliken
1	Zn	0.601
2	C	-0.832
3	C	-0.832
4	H	0.177
5	H	0.177
6	H	0.177
7	H	0.177
8	H	0.177
9	H	0.177

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	-27.433	0.000	0.000
y	0.000	-27.433	0.000
z	0.000	0.000	-33.268

Traceless
	x	y	z
x	2.917	0.000	0.000
y	0.000	2.917	0.000
z	0.000	0.000	-5.834

Polar
3z²-r²	-11.669
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	5.535	0.000	-0.001
y	0.000	5.535	0.000
z	-0.001	0.000	8.106

<r²> (average value of r²) Å²

<r²>	100.862
(<r²>)^1/2	10.043

Conformer 3 (C2V)

Jump to S1C1 S1C2

Energy calculated at wB97X-D/6-31G*

	hartrees
Energy at 0K	-1858.914502
Energy at 298.15K	-1858.920048
HF Energy	-1858.914502
Nuclear repulsion energy

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 wB97X-D/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3064	2906	0.00
2	A_1g	1309	1241	0.00
3	A_1g	553	525	0.00
4	A_1u	54	52	0.00
5	A_2u	3062	2904	30.76
6	A_2u	1305	1237	14.07
7	A_2u	653	619	39.53
8	E_g	3136	2974	0.00
8	E_g	3136	2974	0.00
9	E_g	1492	1415	0.00
9	E_g	1492	1415	0.00
10	E_g	659	625	0.00
10	E_g	658	624	0.00
11	E_u	3135	2974	37.24
11	E_u	3135	2974	37.34
12	E_u	1486	1409	1.91
12	E_u	1486	1409	1.92
13	E_u	751	713	89.01
13	E_u	751	712	88.83
14	E_u	123	117	2.86
14	E_u	123	116	2.84

Unscaled Zero Point Vibrational Energy (zpe) 15780.8 cm^-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 14968.0 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 wB97X-D/6-31G*

A	B	C
2.70207	0.13643	0.13643

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

Geometric Data calculated at wB97X-D/6-31G*

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	1.915
C3	0.000	0.000	-1.915
H4	0.000	1.018	2.320
H5	0.882	0.509	-2.320
H6	-0.882	-0.509	2.320
H7	0.882	-0.509	2.320
H8	0.000	-1.018	-2.320
H9	-0.882	0.509	-2.320

Atom - Atom Distances (Å)

	Zn1	C2	C3	H4	H5	H6	H7	H8	H9
Zn1		1.9152	1.9152	2.5341	2.5341	2.5341	2.5341	2.5341	2.5341
C2	1.9152		3.8305	1.0959	4.3564	1.0959	1.0959	4.3564	4.3564
C3	1.9152	3.8305		4.3564	1.0959	4.3564	4.3564	1.0959	1.0959
H4	2.5341	1.0959	4.3564		4.7514	1.7636	1.7636	5.0681	4.7514
H5	2.5341	4.3564	1.0959	4.7514		5.0681	4.7514	1.7636	1.7636
H6	2.5341	1.0959	4.3564	1.7636	5.0681		1.7636	4.7514	4.7514
H7	2.5341	1.0959	4.3564	1.7636	4.7514	1.7636		4.7514	5.0681
H8	2.5341	4.3564	1.0959	5.0681	1.7636	4.7514	4.7514		1.7636
H9	2.5341	4.3564	1.0959	4.7514	1.7636	4.7514	5.0681	1.7636

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	111.702	Zn1	C2	H6	111.702
Zn1	C2	H7	111.702	Zn1	C3	H5	111.702
Zn1	C3	H8	111.702	Zn1	C3	H9	111.702
C2	Zn1	C3	180.000	H4	C2	H6	107.151
H4	C2	H7	107.151	H5	C3	H8	107.151
H5	C3	H9	107.151	H6	C2	H7	107.151
H8	C3	H9	107.151

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G* Charges (e)

Number	Element	Mulliken
1	Zn	0.601
2	C	-0.832
3	C	-0.832
4	H	0.177
5	H	0.177
6	H	0.177
7	H	0.177
8	H	0.177
9	H	0.177

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	-27.434	0.000	0.000
y	0.000	-27.434	0.000
z	0.000	0.000	-33.265

Traceless
	x	y	z
x	2.916	0.000	0.000
y	0.000	2.916	0.000
z	0.000	0.000	-5.831

Polar
3z²-r²	-11.663
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	5.535	0.000	0.000
y	0.000	5.534	0.001
z	0.000	0.001	8.107

<r²> (average value of r²) Å²

<r²>	100.874
(<r²>)^1/2	10.044

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

using model chemistry: wB97X-D/6-31G*

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: wB97X-D/6-31G*

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3D)

Conformer 3 (C2V)

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