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

using model chemistry: MP2/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at MP2/3-21G*
 hartrees
Energy at 0K-2106.843987
Energy at 298.15K-2106.850278
HF Energy-2106.650207
Nuclear repulsion energy118.544598
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 MP2/3-21G*
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 3084 2934 5.24      
2 A1 2153 2049 56.08      
3 A1 1377 1310 3.26      
4 A1 858 817 141.43      
5 A1 614 584 11.86      
6 A2 162 154 0.00      
7 E 3171 3017 6.77      
7 E 3171 3017 6.77      
8 E 2159 2054 132.00      
8 E 2159 2054 132.00      
9 E 1569 1492 2.77      
9 E 1569 1492 2.77      
10 E 931 886 0.11      
10 E 931 886 0.11      
11 E 894 851 84.44      
11 E 894 851 84.44      
12 E 495 471 11.35      
12 E 495 471 11.35      

Unscaled Zero Point Vibrational Energy (zpe) 13343.3 cm-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 12693.5 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 MP2/3-21G*
ABC
1.75082 0.27933 0.27933

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/3-21G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 0.394
C2 0.000 0.000 -1.589
H3 0.000 1.457 0.940
H4 -1.262 -0.729 0.940
H5 1.262 -0.729 0.940
H6 0.000 -1.030 -1.960
H7 -0.892 0.515 -1.960
H8 0.892 0.515 -1.960

Atom - Atom Distances (Å)
  Ge1 C2 H3 H4 H5 H6 H7 H8
Ge11.98311.55641.55641.55642.56932.56932.5693
C21.98312.91952.91952.91951.09481.09481.0948
H31.55642.91952.52392.52393.82093.17743.1774
H41.55642.91952.52392.52393.17743.17743.8209
H51.55642.91952.52392.52393.17743.82093.1774
H62.56931.09483.82093.17743.17741.78431.7843
H72.56931.09483.17743.17743.82091.78431.7843
H82.56931.09483.17743.82093.17741.78431.7843

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 109.787 Ge1 C2 H7 109.787
Ge1 C2 H8 109.787 C2 Ge1 H3 110.568
C2 Ge1 H4 110.568 C2 Ge1 H5 110.568
H3 Ge1 H4 108.352 H3 Ge1 H5 108.352
H4 Ge1 H5 108.352 H6 C2 H7 109.154
H6 C2 H8 109.154 H7 C2 H8 109.154
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability