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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-2106.880266
Energy at 298.15K-2106.886496
HF Energy-2106.649784
Nuclear repulsion energy118.015876
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 3024 2906 8.37      
2 A1 2095 2013 53.15      
3 A1 1365 1312 2.30      
4 A1 831 799 125.63      
5 A1 603 580 11.30      
6 A2 156 150 0.00      
7 E 3103 2982 9.68      
7 E 3103 2982 9.68      
8 E 2100 2018 122.22      
8 E 2100 2018 122.22      
9 E 1547 1486 2.68      
9 E 1547 1486 2.68      
10 E 911 876 5.86      
10 E 911 876 5.86      
11 E 873 839 69.88      
11 E 873 839 69.89      
12 E 486 467 10.87      
12 E 486 467 10.87      

Unscaled Zero Point Vibrational Energy (zpe) 13055.7 cm-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 12547.8 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
1.73347 0.27704 0.27704

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 -1.596
H3 0.000 1.466 0.945
H4 -1.269 -0.733 0.945
H5 1.269 -0.733 0.945
H6 0.000 -1.034 -1.969
H7 -0.895 0.517 -1.969
H8 0.895 0.517 -1.969

Atom - Atom Distances (Å)
  Ge1 C2 H3 H4 H5 H6 H7 H8
Ge11.99071.56521.56521.56522.58052.58052.5805
C21.99072.93262.93262.93261.09911.09911.0991
H31.56522.93262.53852.53853.83883.19243.1924
H41.56522.93262.53852.53853.19243.19243.8388
H51.56522.93262.53852.53853.19243.83883.1924
H62.58051.09913.83883.19243.19241.79031.7903
H72.58051.09913.19243.19243.83881.79031.7903
H82.58051.09913.19243.83883.19241.79031.7903

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 109.876 Ge1 C2 H7 109.876
Ge1 C2 H8 109.876 C2 Ge1 H3 110.546
C2 Ge1 H4 110.546 C2 Ge1 H5 110.546
H3 Ge1 H4 108.375 H3 Ge1 H5 108.375
H4 Ge1 H5 108.375 H6 C2 H7 109.064
H6 C2 H8 109.064 H7 C2 H8 109.064
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability