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

using model chemistry: CCD/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 CCD/6-31+G**
 hartrees
Energy at 0K-2114.919343
Energy at 298.15K-2114.925654
HF Energy-2114.631858
Nuclear repulsion energy120.606285
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 CCD/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 3117 2937 12.56      
2 A1 2274 2142 69.64      
3 A1 1339 1261 4.36      
4 A1 861 811 159.82      
5 A1 637 601 19.05      
6 A2 176 166 0.00      
7 E 3216 3031 10.38      
7 E 3216 3031 10.38      
8 E 2273 2142 149.34      
8 E 2273 2142 149.34      
9 E 1516 1429 2.82      
9 E 1516 1429 2.82      
10 E 918 865 3.64      
10 E 918 865 3.64      
11 E 866 816 76.30      
11 E 866 816 76.30      
12 E 498 470 17.85      
12 E 498 470 17.85      

Unscaled Zero Point Vibrational Energy (zpe) 13489.4 cm-1
Scaled (by 0.9423) Zero Point Vibrational Energy (zpe) 12711.0 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 CCD/6-31+G**
ABC
1.79350 0.29083 0.29083

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

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 -1.552
H3 0.000 1.437 0.928
H4 -1.245 -0.719 0.928
H5 1.245 -0.719 0.928
H6 0.000 -1.022 -1.931
H7 -0.885 0.511 -1.931
H8 0.885 0.511 -1.931

Atom - Atom Distances (Å)
  Ge1 C2 H3 H4 H5 H6 H7 H8
Ge11.93761.53621.53621.53622.53182.53182.5318
C21.93762.86662.86662.86661.08961.08961.0896
H31.53622.86662.48912.48913.77113.13323.1332
H41.53622.86662.48912.48913.13323.13323.7711
H51.53622.86662.48912.48913.13323.77113.1332
H62.53181.08963.77113.13323.13321.76931.7693
H72.53181.08963.13323.13323.77111.76931.7693
H82.53181.08963.13323.77113.13321.76931.7693

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 110.356 Ge1 C2 H7 110.356
Ge1 C2 H8 110.356 C2 Ge1 H3 110.690
C2 Ge1 H4 110.690 C2 Ge1 H5 110.690
H3 Ge1 H4 108.225 H3 Ge1 H5 108.225
H4 Ge1 H5 108.225 H6 C2 H7 108.572
H6 C2 H8 108.572 H7 C2 H8 108.572
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability