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

using model chemistry: MP2/aug-cc-pVTZ

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/aug-cc-pVTZ
 hartrees
Energy at 0K-2117.188305
Energy at 298.15K-2117.194605
HF Energy-2116.775489
Nuclear repulsion energy121.089823
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/aug-cc-pVTZ
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 3087 2942 5.81      
2 A1 2250 2144 66.54      
3 A1 1275 1215 4.58      
4 A1 879 838 159.25      
5 A1 633 604 19.59      
6 A2 162 155 0.00      
7 E 3186 3036 4.82      
7 E 3186 3036 4.82      
8 E 2260 2154 149.86      
8 E 2260 2154 149.86      
9 E 1480 1411 2.09      
9 E 1480 1411 2.09      
10 E 938 894 19.17      
10 E 938 894 19.17      
11 E 842 802 64.08      
11 E 842 802 64.08      
12 E 499 475 12.79      
12 E 499 475 12.79      

Unscaled Zero Point Vibrational Energy (zpe) 13349.1 cm-1
Scaled (by 0.9529) Zero Point Vibrational Energy (zpe) 12720.3 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 MP2/aug-cc-pVTZ
ABC
1.81781 0.29173 0.29173

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/aug-cc-pVTZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 0.385
C2 0.000 0.000 -1.547
H3 0.000 1.421 0.912
H4 -1.230 -0.710 0.912
H5 1.230 -0.710 0.912
H6 0.000 -1.020 -1.925
H7 -0.884 0.510 -1.925
H8 0.884 0.510 -1.925

Atom - Atom Distances (Å)
  Ge1 C2 H3 H4 H5 H6 H7 H8
Ge11.93251.51531.51531.51532.52522.52522.5252
C21.93252.84062.84062.84061.08781.08781.0878
H31.51532.84062.46052.46053.74273.10803.1080
H41.51532.84062.46052.46053.10803.10803.7427
H51.51532.84062.46052.46053.10803.74273.1080
H62.52521.08783.74273.10803.10801.76711.7671
H72.52521.08783.10803.10803.74271.76711.7671
H82.52521.08783.10803.74273.10801.76711.7671

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 110.299 Ge1 C2 H7 110.299
Ge1 C2 H8 110.299 C2 Ge1 H3 110.367
C2 Ge1 H4 110.367 C2 Ge1 H5 110.367
H3 Ge1 H4 108.561 H3 Ge1 H5 108.561
H4 Ge1 H5 108.561 H6 C2 H7 108.631
H6 C2 H8 108.631 H7 C2 H8 108.631
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability