CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	4	no

Energy calculated at B3LYP/STO-3G

	hartrees
Energy at 0K	-1837.502026
Energy at 298.15K
Nuclear repulsion energy	197.415399

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 B3LYP/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3350	2990	8.23
2	A	3337	2978	41.04
3	A	3318	2961	3.14
4	A	3200	2855	10.96
5	A	2692	2402	18.72
6	A	2576	2298	38.04
7	A	1722	1536	3.49
8	A	1695	1513	1.13
9	A	1658	1480	0.55
10	A	1589	1418	25.66
11	A	1555	1387	6.54
12	A	1407	1255	2.35
13	A	1239	1106	5.77
14	A	910	812	16.49
15	A	871	777	15.29
16	A	660	589	8.10
17	A	401	358	18.26
18	A	383	342	11.09
19	A	321	286	0.56
20	A	270	241	5.57
21	A	63	56	0.84

Unscaled Zero Point Vibrational Energy (zpe) 16607.1 cm^-1
Scaled (by 0.8924) Zero Point Vibrational Energy (zpe) 14820.2 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 B3LYP/STO-3G

A	B	C
1.15860	0.22517	0.20327

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

Geometric Data calculated at B3LYP/STO-3G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
Zn1	0.075	-0.267	0.000
C2	1.366	0.353	-0.001
C3	-1.542	0.322	-0.002
H4	1.149	0.993	-0.947
H5	-1.612	1.269	-0.572
H6	1.046	1.050	0.891
H7	2.461	0.361	0.063
H8	-2.346	-0.304	-0.423
H9	-1.906	0.581	1.009

Atom - Atom Distances (Å)

	Zn1	C2	C3	H4	H5	H6	H7	H8	H9
Zn1		1.4316	1.7210	1.9068	2.3524	1.8628	2.4673	2.4578	2.3792
C2	1.4316		2.9078	1.1622	3.1677	1.1761	1.0969	3.7926	3.4313
C3	1.7210	2.9078		2.9298	1.1073	2.8331	4.0034	1.1019	1.1052
H4	1.9068	1.1622	2.9298		2.8006	1.8414	1.7720	3.7642	3.6504
H5	2.3524	3.1677	1.1073	2.8006		3.0422	4.2213	1.7416	1.7481
H6	1.8628	1.1761	2.8331	1.8414	3.0422		1.7781	3.8811	2.9913
H7	2.4673	1.0969	4.0034	1.7720	4.2213	1.7781		4.8763	4.4731
H8	2.4578	3.7926	1.1019	3.7642	1.7416	3.8811	4.8763		1.7393
H9	2.3792	3.4313	1.1052	3.6504	1.7481	2.9913	4.4731	1.7393

picture of dimethyl zinc state 1 conformation 4

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Zn1	C2	H4	94.064	Zn1	C2	H6	90.638
Zn1	C2	H7	154.523	Zn1	C3	H5	110.676
Zn1	C3	H8	119.454	Zn1	C3	H9	112.853
C2	Zn1	C3	134.347	H4	C2	H6	103.898
H4	C2	H7	103.291	H5	C3	H8	104.067
H5	C3	H9	104.394	H6	C2	H7	102.878
H8	C3	H9	104.010

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/STO-3G Charges (e)

Number	Element	Mulliken
1	Zn	0.675
2	C	-0.576
3	C	-0.463
4	H	0.067
5	H	0.050
6	H	0.062
7	H	0.070
8	H	0.059
9	H	0.055

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.394	1.264	0.015	1.324
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-30.488	1.088	-0.074
y	1.088	-28.131	-0.053
z	-0.074	-0.053	-27.134

Traceless
	x	y	z
x	-2.855	1.088	-0.074
y	1.088	0.680	-0.053
z	-0.074	-0.053	2.175

Polar
3z²-r²	4.351
x²-y²	-2.356
xy	1.088
xz	-0.074
yz	-0.053

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	4.923	0.563	0.000
y	0.563	3.357	-0.004
z	0.000	-0.004	3.291

<r²> (average value of r²) Å²

<r²>	74.663
(<r²>)^1/2	8.641

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

using model chemistry: B3LYP/STO-3G

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3D)

Conformer 3 (C2V)

Conformer 4 ()

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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