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

using model chemistry: MP2=FULL/6-311G*

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=FULL/6-311G*
 hartrees
Energy at 0K-2117.317736
Energy at 298.15K-2117.324007
HF Energy-2116.675236
Nuclear repulsion energy120.075213
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=FULL/6-311G*
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 2928 7.29      
2 A1 2152 2038 64.43      
3 A1 1335 1264 6.22      
4 A1 849 804 150.26      
5 A1 617 584 20.61      
6 A2 161 153 0.00      
7 E 3191 3022 6.54      
7 E 3191 3022 6.54      
8 E 2150 2036 145.18      
8 E 2150 2036 145.18      
9 E 1512 1432 5.31      
9 E 1512 1432 5.31      
10 E 913 865 0.34      
10 E 913 865 0.34      
11 E 866 820 86.56      
11 E 866 820 86.56      
12 E 499 472 16.17      
12 E 499 472 16.17      

Unscaled Zero Point Vibrational Energy (zpe) 13233.3 cm-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 12533.3 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=FULL/6-311G*
ABC
1.78767 0.28743 0.28743

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-311G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 0.388
C2 0.000 0.000 -1.562
H3 0.000 1.441 0.928
H4 -1.248 -0.720 0.928
H5 1.248 -0.720 0.928
H6 0.000 -1.021 -1.945
H7 -0.884 0.511 -1.945
H8 0.884 0.511 -1.945

Atom - Atom Distances (Å)
  Ge1 C2 H3 H4 H5 H6 H7 H8
Ge11.94991.53861.53861.53862.54712.54712.5471
C21.94992.87642.87642.87641.09091.09091.0909
H31.53862.87642.49552.49553.78373.14683.1468
H41.53862.87642.49552.49553.14683.14683.7837
H51.53862.87642.49552.49553.14683.78373.1468
H62.54711.09093.78373.14683.14681.76891.7689
H72.54711.09093.14683.14683.78371.76891.7689
H82.54711.09093.14683.78373.14681.76891.7689

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 110.582 Ge1 C2 H7 110.582
Ge1 C2 H8 110.582 C2 Ge1 H3 110.536
C2 Ge1 H4 110.536 C2 Ge1 H5 110.536
H3 Ge1 H4 108.386 H3 Ge1 H5 108.386
H4 Ge1 H5 108.386 H6 C2 H7 108.338
H6 C2 H8 108.338 H7 C2 H8 108.338
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability