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

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

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/6-31G**
 hartrees
Energy at 0K-2114.903815
Energy at 298.15K-2114.910173
HF Energy-2114.612832
Nuclear repulsion energy120.807310
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/6-31G**
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 3150 2943 4.53      
2 A1 2310 2159 60.36      
3 A1 1337 1249 2.19      
4 A1 874 817 154.40      
5 A1 642 600 17.61      
6 A2 195 182 0.00      
7 E 3260 3046 5.74      
7 E 3260 3046 5.74      
8 E 2318 2166 138.32      
8 E 2318 2166 138.32      
9 E 1530 1429 1.43      
9 E 1530 1429 1.43      
10 E 940 878 8.44      
10 E 940 878 8.44      
11 E 879 821 80.13      
11 E 879 821 80.13      
12 E 498 465 13.35      
12 E 498 465 13.35      

Unscaled Zero Point Vibrational Energy (zpe) 13678.3 cm-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 12781.0 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/6-31G**
ABC
1.80968 0.29081 0.29081

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 0.386
C2 0.000 0.000 -1.554
H3 0.000 1.429 0.924
H4 -1.238 -0.715 0.924
H5 1.238 -0.715 0.924
H6 0.000 -1.019 -1.930
H7 -0.883 0.510 -1.930
H8 0.883 0.510 -1.930

Atom - Atom Distances (Å)
  Ge1 C2 H3 H4 H5 H6 H7 H8
Ge11.93971.52691.52691.52692.53002.53002.5300
C21.93972.86022.86022.86021.08641.08641.0864
H31.52692.86022.47522.47523.76003.12533.1253
H41.52692.86022.47522.47523.12533.12533.7600
H51.52692.86022.47522.47523.12533.76003.1253
H62.53001.08643.76003.12533.12531.76541.7654
H72.53001.08643.12533.12533.76001.76541.7654
H82.53001.08643.12533.76003.12531.76541.7654

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 110.249 Ge1 C2 H7 110.249
Ge1 C2 H8 110.249 C2 Ge1 H3 110.630
C2 Ge1 H4 110.630 C2 Ge1 H5 110.630
H3 Ge1 H4 108.288 H3 Ge1 H5 108.288
H4 Ge1 H5 108.288 H6 C2 H7 108.682
H6 C2 H8 108.682 H7 C2 H8 108.682
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability