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 PBEPBE/Def2TZVPP

	hartrees
Energy at 0K	-1858.856358
Energy at 298.15K	-1858.861683
HF Energy	-1858.856358
Nuclear repulsion energy	164.428439

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 PBEPBE/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	2966	2930	0.00
2	A₁'	1155	1142	0.00
3	A₁'	493	487	0.00
4	A₁"	16	15	0.00
5	A₂"	2965	2929	28.68
6	A₂"	1159	1145	3.76
7	A₂"	594	587	47.76
8	E'	3046	3009	23.33
8	E'	3046	3009	23.34
9	E'	1404	1387	1.19
9	E'	1404	1387	1.19
10	E'	697	688	50.34
10	E'	697	688	50.33
11	E'	138	136	1.40
11	E'	138	136	1.40
12	E"	3046	3009	0.00
12	E"	3046	3009	0.00
13	E"	1399	1382	0.00
13	E"	1399	1382	0.00
14	E"	603	596	0.00
14	E"	603	596	0.00

Unscaled Zero Point Vibrational Energy (zpe) 15006.6 cm^-1
Scaled (by 0.9879) Zero Point Vibrational Energy (zpe) 14825.0 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 PBEPBE/Def2TZVPP

A	B	C
2.64774	0.13246	0.13246

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

Geometric Data calculated at PBEPBE/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	1.945
C3	0.000	0.000	-1.945
H4	0.000	1.026	2.339
H5	0.000	1.026	-2.339
H6	-0.889	-0.513	2.339
H7	0.889	-0.513	2.339
H8	0.889	-0.513	-2.339
H9	-0.889	-0.513	-2.339

Atom - Atom Distances (Å)

	Zn1	C2	C3	H4	H5	H6	H7	H8	H9
Zn1		1.9450	1.9450	2.5545	2.5545	2.5545	2.5545	2.5545	2.5545
C2	1.9450		3.8900	1.0993	4.4055	1.0993	1.0993	4.4055	4.4055
C3	1.9450	3.8900		4.4055	1.0993	4.4055	4.4055	1.0993	1.0993
H4	2.5545	1.0993	4.4055		4.6788	1.7772	1.7772	5.0050	5.0050
H5	2.5545	4.4055	1.0993	4.6788		5.0050	5.0050	1.7772	1.7772
H6	2.5545	1.0993	4.4055	1.7772	5.0050		1.7772	5.0050	4.6788
H7	2.5545	1.0993	4.4055	1.7772	5.0050	1.7772		4.6788	5.0050
H8	2.5545	4.4055	1.0993	5.0050	1.7772	5.0050	4.6788		1.7772
H9	2.5545	4.4055	1.0993	5.0050	1.7772	4.6788	5.0050	1.7772

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	111.026	Zn1	C2	H6	111.026
Zn1	C2	H7	111.026	Zn1	C3	H5	111.026
Zn1	C3	H8	111.026	Zn1	C3	H9	111.026
C2	Zn1	C3	180.000	H4	C2	H6	107.873
H4	C2	H7	107.873	H5	C3	H8	107.873
H5	C3	H9	107.873	H6	C2	H7	107.873
H8	C3	H9	107.873

Electronic energy levels

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

Number	Element	Mulliken
1	Zn	0.281
2	C	-0.428
3	C	-0.428
4	H	0.096
5	H	0.096
6	H	0.096
7	H	0.096
8	H	0.096
9	H	0.096

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	-28.321	0.000	0.000
y	0.000	-28.321	0.000
z	0.000	0.000	-33.552

Traceless
	x	y	z
x	2.616	0.000	0.000
y	0.000	2.616	0.000
z	0.000	0.000	-5.231

Polar
3z²-r²	-10.463
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	6.549	0.000	0.000
y	0.000	6.549	0.000
z	0.000	0.000	10.806

<r²> (average value of r²) Å²

<r²>	103.459
(<r²>)^1/2	10.171

Conformer 2 (D3D)

Jump to S1C1 S1C3

Energy calculated at PBEPBE/Def2TZVPP

	hartrees
Energy at 0K	-1858.856358
Energy at 298.15K
HF Energy	-1858.856358
Nuclear repulsion energy	164.426817

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 PBEPBE/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2968	2932	0.00
2	A₁	1156	1142	0.00
3	A₁	493	487	0.00
4	A₁	36i	36i	0.00
5	A₂	2966	2930	28.74
6	A₂	1159	1145	3.68
7	A₂	594	587	47.83
8	E	3047	3010	23.34
8	E	3047	3010	23.33
9	E	3047	3010	0.07
9	E	3047	3010	0.06
10	E	1404	1387	1.19
10	E	1404	1387	1.19
11	E	1399	1382	0.00
11	E	1399	1382	0.00
12	E	696	688	50.48
12	E	696	688	50.48
13	E	602	595	0.00
13	E	602	595	0.00
14	E	138	136	1.38
14	E	138	136	1.38

Unscaled Zero Point Vibrational Energy (zpe) 14982.2 cm^-1
Scaled (by 0.9879) Zero Point Vibrational Energy (zpe) 14801.0 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 PBEPBE/Def2TZVPP

A	B	C
2.64986	0.13245	0.13245

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

Geometric Data calculated at PBEPBE/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	1.946
C3	0.000	0.000	-1.946
H4	-0.002	1.026	2.342
H5	0.002	1.026	-2.342
H6	-0.887	-0.514	2.342
H7	0.889	-0.511	2.342
H8	0.887	-0.514	-2.342
H9	-0.889	-0.511	-2.342

Atom - Atom Distances (Å)

	Zn1	C2	C3	H4	H5	H6	H7	H8	H9
Zn1		1.9464	1.9464	2.5570	2.5570	2.5570	2.5570	2.5570	2.5570
C2	1.9464		3.8928	1.0995	4.4097	1.0995	1.0995	4.4097	4.4097
C3	1.9464	3.8928		4.4097	1.0995	4.4097	4.4097	1.0995	1.0995
H4	2.5570	1.0995	4.4097		4.6846	1.7766	1.7766	5.0108	5.0095
H5	2.5570	4.4097	1.0995	4.6846		5.0108	5.0095	1.7766	1.7766
H6	2.5570	1.0995	4.4097	1.7766	5.0108		1.7766	5.0095	4.6846
H7	2.5570	1.0995	4.4097	1.7766	5.0095	1.7766		4.6846	5.0108
H8	2.5570	4.4097	1.0995	5.0108	1.7766	5.0095	4.6846		1.7766
H9	2.5570	4.4097	1.0995	5.0095	1.7766	4.6846	5.0108	1.7766

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	111.106	Zn1	C2	H6	111.106
Zn1	C2	H7	111.106	Zn1	C3	H5	111.106
Zn1	C3	H8	111.106	Zn1	C3	H9	111.106
C2	Zn1	C3	180.000	H4	C2	H6	107.788
H4	C2	H7	107.788	H5	C3	H8	107.788
H5	C3	H9	107.788	H6	C2	H7	107.788
H8	C3	H9	107.788

Electronic energy levels

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

Number	Element	Mulliken
1	Zn	0.282
2	C	-0.427
3	C	-0.427
4	H	0.095
5	H	0.095
6	H	0.095
7	H	0.095
8	H	0.095
9	H	0.095

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	-28.323	0.000	0.000
y	0.000	-28.323	0.000
z	0.000	0.000	-33.538

Traceless
	x	y	z
x	2.607	0.000	0.000
y	0.000	2.607	0.000
z	0.000	0.000	-5.215

Polar
3z²-r²	-10.430
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	6.548	0.000	0.000
y	0.000	6.548	0.000
z	0.000	0.000	10.802

<r²> (average value of r²) Å²

<r²>	103.468
(<r²>)^1/2	10.172

Conformer 3 (C2V)

Jump to S1C1 S1C2

Energy calculated at PBEPBE/Def2TZVPP

	hartrees
Energy at 0K	-1858.856362
Energy at 298.15K	-1858.861710
HF Energy	-1858.856362
Nuclear repulsion energy	164.450230

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 PBEPBE/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	2966	2930	0.00
2	A_1g	1157	1143	0.00
3	A_1g	494	488	0.00
4	A_1u	26	26	0.00
5	A_2u	2964	2928	28.72
6	A_2u	1160	1146	3.79
7	A_2u	594	587	47.82
8	E_g	3045	3008	0.00
8	E_g	3045	3008	0.00
9	E_g	1401	1384	0.00
9	E_g	1401	1384	0.00
10	E_g	605	598	0.00
10	E_g	605	598	0.00
11	E_u	3045	3008	23.46
11	E_u	3045	3008	23.46
12	E_u	1403	1386	1.19
12	E_u	1403	1386	1.19
13	E_u	696	687	50.47
13	E_u	696	687	50.47
14	E_u	138	136	1.38
14	E_u	138	136	1.38

Unscaled Zero Point Vibrational Energy (zpe) 15012.0 cm^-1
Scaled (by 0.9879) Zero Point Vibrational Energy (zpe) 14830.3 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 PBEPBE/Def2TZVPP

A	B	C
2.64859	0.13250	0.13250

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

Geometric Data calculated at PBEPBE/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	1.946
C3	0.000	0.000	-1.946
H4	0.000	1.026	2.342
H5	0.888	0.513	-2.342
H6	-0.888	-0.513	2.342
H7	0.888	-0.513	2.342
H8	0.000	-1.026	-2.342
H9	-0.888	0.513	-2.342

Atom - Atom Distances (Å)

	Zn1	C2	C3	H4	H5	H6	H7	H8	H9
Zn1		1.9460	1.9460	2.5567	2.5567	2.5567	2.5567	2.5567	2.5567
C2	1.9460		3.8920	1.0997	4.4089	1.0997	1.0997	4.4089	4.4089
C3	1.9460	3.8920		4.4089	1.0997	4.4089	4.4089	1.0997	1.0997
H4	2.5567	1.0997	4.4089		4.7948	1.7770	1.7770	5.1135	4.7948
H5	2.5567	4.4089	1.0997	4.7948		5.1135	4.7948	1.7770	1.7770
H6	2.5567	1.0997	4.4089	1.7770	5.1135		1.7770	4.7948	4.7948
H7	2.5567	1.0997	4.4089	1.7770	4.7948	1.7770		4.7948	5.1135
H8	2.5567	4.4089	1.0997	5.1135	1.7770	4.7948	4.7948		1.7770
H9	2.5567	4.4089	1.0997	4.7948	1.7770	4.7948	5.1135	1.7770

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	111.100	Zn1	C2	H6	111.100
Zn1	C2	H7	111.100	Zn1	C3	H5	111.100
Zn1	C3	H8	111.100	Zn1	C3	H9	111.100
C2	Zn1	C3	180.000	H4	C2	H6	107.794
H4	C2	H7	107.794	H5	C3	H8	107.794
H5	C3	H9	107.794	H6	C2	H7	107.794
H8	C3	H9	107.794

Electronic energy levels

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

Number	Element	Mulliken
1	Zn	0.282
2	C	-0.427
3	C	-0.427
4	H	0.095
5	H	0.095
6	H	0.095
7	H	0.095
8	H	0.095
9	H	0.095

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	-28.324	0.000	0.000
y	0.000	-28.324	0.000
z	0.000	0.000	-33.544

Traceless
	x	y	z
x	2.610	0.000	0.000
y	0.000	2.610	0.000
z	0.000	0.000	-5.221

Polar
3z²-r²	-10.441
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	6.545	0.000	0.000
y	0.000	6.545	-0.000
z	0.000	-0.000	10.792

<r²> (average value of r²) Å²

<r²>	103.441
(<r²>)^1/2	10.171

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

using model chemistry: PBEPBE/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
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. HF vs MP2 Bad vib. Calc. vs exp. Big anharmonicity Electrostatics Charges Mulliken CHELP Aim ESP Dipole Dipole Dipole angle Dipole calculation types Quadrupole Polarizability Spin Spin density Entropy and Heat Capacity Entropy Reaction entropy Heat Capacity Reaction Reaction Energy 0K Reaction Energy 298K Isodesmic reactions Transition State Transition state Transition state frequencies Transition state geometries IRC Lookup by property By frequency Comparisons Geometry Bonds, angles Bond, angle, or dihedral DFT grid size on point group DFT grid on bond length Core correlation - bond length Same bond/angle many molecules Isoelectronic diatomics Isoelectronic triatomic angles Average bond lengths Rotation Rotational Constants Products of moments of inertia Point group Vibrations Vibrations 2 calculations Frequency differences One frequency Zero point energy Intensity Intensity for one mode Vibrational intensities Reduced mass comparison Anharmonic Triatomic Scale factors Energy Reaction Reaction Energy 0K Reaction Energy 298K Atomization 0K Atomization 298K Single point vs optimized DFT grid size on energy Semiempirical enthalpy Internal rotation Similar molecules Conformation Sets of isomers Sets of tautomers Isomers Entropy Entropy Heat capacity Entropy of several molecules Integrated heat capacity Reaction entropy Electrostatics Dipole Polarizability Several molecules Quadrupole Ion Compare Ionzation energy Koopman ionization energy Koopman IE for a few molecules Compare Electron affinity Compare Proton affinity Protonation Site Resources Info on Results Calculations Done Method and basis set List molecules One molecule Multiple conformers, states Multiple conformers, states Basis functions used I/O files Input/output files MOL file Z-matrix wfn files Glossary Conversion Forms B to I, I to B Angle formulas Integrated heat Capacity Calculating Enthalpy Links NIST Links NIST webbook bibliographic data CCCBDB Experimental data External links Basis Set Exchange Computational Chemistry List Thermochemistry in Gaussian Minnesota Database Collection Benchmark Energy and Geometry Point Groups Thermochemistry Thermochemistry Molecules with good enthalpy A → B + C Reference states Tutorials Vibrations Why scale vibrations Zero-point energies Entropy Methyl rotor entropy Entropy and conformations Energy Getting enthalpy of formation Vertical vs adiabatic IE Thermo from calculations Electrostatics Dipole parts by point group Quadrupoles Geometry Angle formulas Cost Cost Comparison Timings Comparison Bad Calculations Geometry Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Bad vib. Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: PBEPBE/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)