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

using model chemistry: CCSD(T)/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at CCSD(T)/6-31G*
 hartrees
Energy at 0K-2114.848143
Energy at 298.15K-2114.854384
HF Energy-2114.590840
Nuclear repulsion energy119.178845
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 CCSD(T)/6-31G*
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 3064 2948        
2 A1 2007 1931        
3 A1 1344 1293        
4 A1 822 791        
5 A1 624 601        
6 A2 176 170        
7 E 3154 3034        
7 E 3153 3034        
8 E 2022 1945        
8 E 2022 1945        
9 E 1518 1461        
9 E 1518 1461        
10 E 905 871        
10 E 905 871        
11 E 857 825        
11 E 857 825        
12 E 485 466        
12 E 485 466        

Unscaled Zero Point Vibrational Energy (zpe) 12959.3 cm-1
Scaled (by 0.9621) Zero Point Vibrational Energy (zpe) 12468.2 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 CCSD(T)/6-31G*
ABC
1.74649 0.28478 0.28478

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/6-31G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 0.388
C2 0.000 0.000 -1.568
H3 0.000 1.462 0.945
H4 -1.266 -0.731 0.945
H5 1.266 -0.731 0.945
H6 0.000 -1.028 -1.951
H7 -0.890 0.514 -1.951
H8 0.890 0.514 -1.951

Atom - Atom Distances (Å)
  Ge1 C2 H3 H4 H5 H6 H7 H8
Ge11.95671.56411.56411.56412.55542.55542.5554
C21.95672.90772.90772.90771.09671.09671.0967
H31.56412.90772.53162.53163.81923.17493.1749
H41.56412.90772.53162.53163.17493.17493.8192
H51.56412.90772.53162.53163.17493.81923.1749
H62.55541.09673.81923.17493.17491.77991.7799
H72.55541.09673.17493.17493.81921.77991.7799
H82.55541.09673.17493.81923.17491.77991.7799

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 110.437 Ge1 C2 H7 110.437
Ge1 C2 H8 110.437 C2 Ge1 H3 110.856
C2 Ge1 H4 110.856 C2 Ge1 H5 110.856
H3 Ge1 H4 108.052 H3 Ge1 H5 108.052
H4 Ge1 H5 108.052 H6 C2 H7 108.489
H6 C2 H8 108.489 H7 C2 H8 108.489
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability