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All results from a given calculation for ZnCH3 (Zinc monomethyl)

using model chemistry: MP2=FULL/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 2A1
Energy calculated at MP2=FULL/6-31G**
 hartrees
Energy at 0K-1817.536523
Energy at 298.15K 
Nuclear repulsion energy77.064707
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 MP2=FULL/6-31G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 3132 2926 11.84      
2 A1 1264 1181 5.78      
3 A1 544 508 14.05      
4 E 3237 3024 11.82      
4 E 3237 3024 11.82      
5 E 1484 1386 3.98      
5 E 1484 1386 3.98      
6 E 648 605 1.74      
6 E 648 605 1.74      

Unscaled Zero Point Vibrational Energy (zpe) 7837.1 cm-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 7323.0 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 MP2=FULL/6-31G**
See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G**

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Zn1 0.000 0.000 0.481
C2 0.000 0.000 -1.472
H3 0.000 1.015 -1.866
H4 0.879 -0.507 -1.866
H5 -0.879 -0.507 -1.866

Atom - Atom Distances (Å)
  Zn1 C2 H3 H4 H5
Zn11.95262.55652.55652.5565
C21.95261.08841.08841.0884
H32.55651.08841.75741.7574
H42.55651.08841.75741.7574
H52.55651.08841.75741.7574

picture of Zinc monomethyl state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Zn1 C2 H3 111.219 Zn1 C2 H4 111.219
Zn1 C2 H5 111.219 H3 C2 H4 107.669
H3 C2 H5 107.669 H4 C2 H5 107.669
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability