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

using model chemistry: CISD/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 CISD/6-31G
 hartrees
Energy at 0K-2114.616994
Energy at 298.15K-2114.623314
HF Energy-2114.444678
Nuclear repulsion energy119.083745
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 CISD/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 3078 2887 14.04      
2 A1 2162 2028 73.86      
3 A1 1390 1304 9.02      
4 A1 854 801 217.05      
5 A1 609 571 13.01      
6 A2 193 181 0.00      
7 E 3174 2977 13.64      
7 E 3174 2977 13.64      
8 E 2144 2010 180.83      
8 E 2144 2010 180.83      
9 E 1548 1452 4.33      
9 E 1548 1452 4.33      
10 E 936 877 0.69      
10 E 936 877 0.69      
11 E 895 840 116.22      
11 E 895 840 116.22      
12 E 483 453 22.46      
12 E 483 453 22.46      

Unscaled Zero Point Vibrational Energy (zpe) 13324.1 cm-1
Scaled (by 0.9378) Zero Point Vibrational Energy (zpe) 12495.3 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 CISD/6-31G
ABC
1.74944 0.28271 0.28271

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/6-31G

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 0.392
C2 0.000 0.000 -1.578
H3 0.000 1.457 0.924
H4 -1.262 -0.729 0.924
H5 1.262 -0.729 0.924
H6 0.000 -1.031 -1.950
H7 -0.893 0.516 -1.950
H8 0.893 0.516 -1.950

Atom - Atom Distances (Å)
  Ge1 C2 H3 H4 H5 H6 H7 H8
Ge11.97051.55141.55141.55142.55872.55872.5587
C21.97052.89602.89602.89601.09601.09601.0960
H31.55142.89602.52412.52413.80153.15333.1533
H41.55142.89602.52412.52413.15333.15333.8015
H51.55142.89602.52412.52413.15333.80153.1533
H62.55871.09603.80153.15333.15331.78611.7861
H72.55871.09603.15333.15333.80151.78611.7861
H82.55871.09603.15333.80153.15331.78611.7861

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 109.797 Ge1 C2 H7 109.797
Ge1 C2 H8 109.797 C2 Ge1 H3 110.059
C2 Ge1 H4 110.059 C2 Ge1 H5 110.059
H3 Ge1 H4 108.877 H3 Ge1 H5 108.877
H4 Ge1 H5 108.877 H6 C2 H7 109.144
H6 C2 H8 109.144 H7 C2 H8 109.144
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability