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All results from a given calculation for GeH3CH3 (methyl germane)

using model chemistry: QCISD/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at QCISD/6-31G(2df,p)
 hartrees
Energy at 0K-2115.166022
Energy at 298.15K-2115.172329
HF Energy-2114.838579
Nuclear repulsion energy120.118872
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 QCISD/6-31G(2df,p)
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 3093 2930 3.85      
2 A1 2221 2105 64.70      
3 A1 1309 1240 2.95      
4 A1 864 818 158.41      
5 A1 649 615 21.00      
6 A2 177 168 0.00      
7 E 3181 3013 6.36      
7 E 3181 3013 6.36      
8 E 2212 2095 145.03      
8 E 2212 2095 145.03      
9 E 1503 1424 1.39      
9 E 1503 1424 1.39      
10 E 917 869 11.88      
10 E 917 869 11.88      
11 E 862 817 80.05      
11 E 862 817 80.05      
12 E 492 466 13.42      
12 E 492 466 13.42      

Unscaled Zero Point Vibrational Energy (zpe) 13322.0 cm-1
Scaled (by 0.9474) Zero Point Vibrational Energy (zpe) 12621.2 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 QCISD/6-31G(2df,p)
ABC
1.79893 0.28685 0.28685

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-31G(2df,p)

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 0.389
C2 0.000 0.000 -1.564
H3 0.000 1.433 0.928
H4 -1.241 -0.716 0.928
H5 1.241 -0.716 0.928
H6 0.000 -1.021 -1.951
H7 -0.884 0.510 -1.951
H8 0.884 0.510 -1.951

Atom - Atom Distances (Å)
  Ge1 C2 H3 H4 H5 H6 H7 H8
Ge11.95271.53091.53091.53092.55272.55272.5527
C21.95272.87412.87412.87411.09171.09171.0917
H31.53092.87412.48192.48193.78243.14933.1493
H41.53092.87412.48192.48193.14933.14933.7824
H51.53092.87412.48192.48193.14933.78243.1493
H62.55271.09173.78243.14933.14931.76821.7682
H72.55271.09173.14933.14933.78241.76821.7682
H82.55271.09173.14933.78243.14931.76821.7682

picture of methyl germane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Ge1 C2 H6 110.762 Ge1 C2 H7 110.762
Ge1 C2 H8 110.762 C2 Ge1 H3 110.606
C2 Ge1 H4 110.606 C2 Ge1 H5 110.606
H3 Ge1 H4 108.313 H3 Ge1 H5 108.313
H4 Ge1 H5 108.313 H6 C2 H7 108.150
H6 C2 H8 108.150 H7 C2 H8 108.150
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability