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

using model chemistry: MP2=FULL/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-2114.925095
Energy at 298.15K-2114.931448
HF Energy-2114.631826
Nuclear repulsion energy121.301656
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/6-31+G**
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 3134 2943 9.29      
2 A1 2306 2165 70.57      
3 A1 1331 1250 6.89      
4 A1 875 821 158.47      
5 A1 649 609 20.64      
6 A2 186 174 0.00      
7 E 3245 3047 6.67      
7 E 3245 3047 6.67      
8 E 2308 2168 152.39      
8 E 2308 2168 152.39      
9 E 1513 1421 3.32      
9 E 1513 1421 3.32      
10 E 938 881 9.61      
10 E 938 881 9.61      
11 E 872 819 72.25      
11 E 872 819 72.25      
12 E 502 471 16.24      
12 E 502 471 16.24      

Unscaled Zero Point Vibrational Energy (zpe) 13616.9 cm-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 12789.0 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=FULL/6-31+G**
ABC
1.80855 0.29448 0.29448

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31+G**

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 0.383
C2 0.000 0.000 -1.542
H3 0.000 1.429 0.921
H4 -1.238 -0.715 0.921
H5 1.238 -0.715 0.921
H6 0.000 -1.020 -1.919
H7 -0.883 0.510 -1.919
H8 0.883 0.510 -1.919

Atom - Atom Distances (Å)
  Ge1 C2 H3 H4 H5 H6 H7 H8
Ge11.92511.52721.52721.52722.51812.51812.5181
C21.92512.84802.84802.84801.08751.08751.0875
H31.52722.84802.47532.47533.75073.11353.1135
H41.52722.84802.47532.47533.11353.11353.7507
H51.52722.84802.47532.47533.11353.75073.1135
H62.51811.08753.75073.11353.11351.76681.7668
H72.51811.08753.11353.11353.75071.76681.7668
H82.51811.08753.11353.75073.11351.76681.7668

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 110.288 Ge1 C2 H7 110.288
Ge1 C2 H8 110.288 C2 Ge1 H3 110.642
C2 Ge1 H4 110.642 C2 Ge1 H5 110.642
H3 Ge1 H4 108.276 H3 Ge1 H5 108.276
H4 Ge1 H5 108.276 H6 C2 H7 108.642
H6 C2 H8 108.642 H7 C2 H8 108.642
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability