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

using model chemistry: QCISD/3-21G

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/3-21G
 hartrees
Energy at 0K-2106.668249
Energy at 298.15K-2106.674518
HF Energy-2106.480918
Nuclear repulsion energy118.331389
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/3-21G
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 3031 2937 9.95      
2 A1 2002 1940 61.97      
3 A1 1395 1352 7.66      
4 A1 851 825 214.79      
5 A1 620 601 13.00      
6 A2 167 162 0.00      
7 E 3102 3006 11.93      
7 E 3102 3006 11.93      
8 E 1990 1929 158.03      
8 E 1990 1929 158.03      
9 E 1534 1487 4.82      
9 E 1534 1487 4.82      
10 E 916 888 47.55      
10 E 916 888 47.55      
11 E 878 851 74.28      
11 E 878 851 74.28      
12 E 482 467 16.95      
12 E 482 467 16.95      

Unscaled Zero Point Vibrational Energy (zpe) 12934.1 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 12535.7 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/3-21G
ABC
1.73575 0.27910 0.27910

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/3-21G

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 0.395
C2 0.000 0.000 -1.584
H3 0.000 1.469 0.934
H4 -1.272 -0.735 0.934
H5 1.272 -0.735 0.934
H6 0.000 -1.027 -1.976
H7 -0.889 0.513 -1.976
H8 0.889 0.513 -1.976

Atom - Atom Distances (Å)
  Ge1 C2 H3 H4 H5 H6 H7 H8
Ge11.97901.56471.56471.56472.58352.58352.5835
C21.97902.91502.91502.91501.09891.09891.0989
H31.56472.91502.54442.54443.83333.18893.1889
H41.56472.91502.54442.54443.18893.18893.8333
H51.56472.91502.54442.54443.18893.83333.1889
H62.58351.09893.83333.18893.18891.77831.7783
H72.58351.09893.18893.18893.83331.77831.7783
H82.58351.09893.18893.83333.18891.77831.7783

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 110.881 Ge1 C2 H7 110.881
Ge1 C2 H8 110.881 C2 Ge1 H3 110.141
C2 Ge1 H4 110.141 C2 Ge1 H5 110.141
H3 Ge1 H4 108.793 H3 Ge1 H5 108.793
H4 Ge1 H5 108.793 H6 C2 H7 108.025
H6 C2 H8 108.025 H7 C2 H8 108.025
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability