return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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-2106.634078
Energy at 298.15K-2106.640414
HF Energy-2106.481497
Nuclear repulsion energy118.870896
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 3092 2951 6.46      
2 A1 2067 1973 71.85      
3 A1 1412 1348 10.70      
4 A1 882 842 244.87      
5 A1 631 602 14.95      
6 A2 174 166 0.00      
7 E 3170 3026 8.87      
7 E 3170 3026 8.87      
8 E 2054 1961 188.23      
8 E 2054 1961 188.23      
9 E 1555 1484 5.01      
9 E 1555 1484 5.01      
10 E 930 888 44.95      
10 E 930 888 44.95      
11 E 909 868 93.77      
11 E 909 868 93.77      
12 E 492 470 18.38      
12 E 492 470 18.38      

Unscaled Zero Point Vibrational Energy (zpe) 13239.3 cm-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 12636.9 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
1.75540 0.28131 0.28131

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 0.393
C2 0.000 0.000 -1.578
H3 0.000 1.459 0.929
H4 -1.264 -0.730 0.929
H5 1.264 -0.730 0.929
H6 0.000 -1.023 -1.968
H7 -0.886 0.511 -1.968
H8 0.886 0.511 -1.968

Atom - Atom Distances (Å)
  Ge1 C2 H3 H4 H5 H6 H7 H8
Ge11.97181.55461.55461.55462.57332.57332.5733
C21.97182.90142.90142.90141.09461.09461.0946
H31.55462.90142.52772.52773.81513.17433.1743
H41.55462.90142.52772.52773.17433.17433.8151
H51.55462.90142.52772.52773.17433.81513.1743
H62.57331.09463.81513.17433.17431.77181.7718
H72.57331.09463.17433.17433.81511.77181.7718
H82.57331.09463.17433.81513.17431.77181.7718

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 110.841 Ge1 C2 H7 110.841
Ge1 C2 H8 110.841 C2 Ge1 H3 110.160
C2 Ge1 H4 110.160 C2 Ge1 H5 110.160
H3 Ge1 H4 108.774 H3 Ge1 H5 108.774
H4 Ge1 H5 108.774 H6 C2 H7 108.067
H6 C2 H8 108.067 H7 C2 H8 108.067
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability