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

using model chemistry: MP2/SDD

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at MP2/SDD
 hartrees
Energy at 0K-45.132033
Energy at 298.15K-45.138264
HF Energy-44.986540
Nuclear repulsion energy27.630119
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/SDD
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 2926 24.35      
2 A1 2078 2006 95.23      
3 A1 1363 1316 14.09      
4 A1 857 828 208.79      
5 A1 584 564 20.21      
6 A2 152 147 0.00      
7 E 3142 3033 21.38      
7 E 3142 3033 21.38      
8 E 2073 2001 230.58      
8 E 2073 2001 230.58      
9 E 1500 1448 5.78      
9 E 1500 1448 5.78      
10 E 923 891 0.79      
10 E 923 891 0.79      
11 E 891 860 118.87      
11 E 891 860 118.87      
12 E 489 472 13.81      
12 E 489 472 13.81      

Unscaled Zero Point Vibrational Energy (zpe) 13050.8 cm-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 12598.0 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/SDD
ABC
1.73583 0.27315 0.27315

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/SDD

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 0.400
C2 0.000 0.000 -1.606
H3 0.000 1.464 0.938
H4 -1.268 -0.732 0.938
H5 1.268 -0.732 0.938
H6 0.000 -1.034 -1.992
H7 -0.896 0.517 -1.992
H8 0.896 0.517 -1.992

Atom - Atom Distances (Å)
  Ge1 C2 H3 H4 H5 H6 H7 H8
Ge12.00541.55971.55971.55972.60572.60572.6057
C22.00542.93502.93502.93501.10391.10391.1039
H31.55972.93502.53532.53533.85043.20703.2070
H41.55972.93502.53532.53533.20703.20703.8504
H51.55972.93502.53532.53533.20703.85043.2070
H62.60571.10393.85043.20703.20701.79121.7912
H72.60571.10393.20703.20703.85041.79121.7912
H82.60571.10393.20703.85043.20701.79121.7912

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 110.483 Ge1 C2 H7 110.483
Ge1 C2 H8 110.483 C2 Ge1 H3 110.200
C2 Ge1 H4 110.200 C2 Ge1 H5 110.200
H3 Ge1 H4 108.733 H3 Ge1 H5 108.733
H4 Ge1 H5 108.733 H6 C2 H7 108.441
H6 C2 H8 108.441 H7 C2 H8 108.441
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability