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

using model chemistry: MP2/CEP-121G

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/CEP-121G
 hartrees
Energy at 0K-12.782014
Energy at 298.15K-12.788239
HF Energy-12.634337
Nuclear repulsion energy21.711638
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/CEP-121G
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 2977 2906 26.48      
2 A1 2091 2041 104.07      
3 A1 1366 1333 16.16      
4 A1 861 841 206.32      
5 A1 583 569 24.19      
6 A2 127 124 0.00      
7 E 3092 3018 23.14      
7 E 3092 3018 23.14      
8 E 2101 2051 281.48      
8 E 2101 2051 281.48      
9 E 1487 1451 6.47      
9 E 1487 1451 6.47      
10 E 918 896 0.79      
10 E 918 896 0.79      
11 E 889 867 114.11      
11 E 889 867 114.11      
12 E 492 480 25.00      
12 E 492 480 25.00      

Unscaled Zero Point Vibrational Energy (zpe) 12981.6 cm-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 12670.0 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/CEP-121G
ABC
1.75480 0.27939 0.27939

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-121G

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 -1.586
H3 0.000 1.453 0.933
H4 -1.258 -0.727 0.933
H5 1.258 -0.727 0.933
H6 0.000 -1.032 -1.971
H7 -0.894 0.516 -1.971
H8 0.894 0.516 -1.971

Atom - Atom Distances (Å)
  Ge1 C2 H3 H4 H5 H6 H7 H8
Ge11.98031.54961.54961.54962.58152.58152.5815
C21.98032.90772.90772.90771.10201.10201.1020
H31.54962.90772.51702.51703.82273.18003.1800
H41.54962.90772.51702.51703.18003.18003.8227
H51.54962.90772.51702.51703.18003.82273.1800
H62.58151.10203.82273.18003.18001.78801.7880
H72.58151.10203.18003.18003.82271.78801.7880
H82.58151.10203.18003.82273.18001.78801.7880

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 110.492 Ge1 C2 H7 110.492
Ge1 C2 H8 110.492 C2 Ge1 H3 110.325
C2 Ge1 H4 110.325 C2 Ge1 H5 110.325
H3 Ge1 H4 108.604 H3 Ge1 H5 108.604
H4 Ge1 H5 108.604 H6 C2 H7 108.432
H6 C2 H8 108.432 H7 C2 H8 108.432
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability