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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-2117.373302
Energy at 298.15K-2117.379610
HF Energy-2116.686690
Nuclear repulsion energy120.519354
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 3096 2937 6.76      
2 A1 2221 2107 64.85      
3 A1 1304 1237 3.48      
4 A1 875 830 174.67      
5 A1 618 586 20.52      
6 A2 163 154 0.00      
7 E 3197 3033 6.74      
7 E 3197 3033 6.74      
8 E 2218 2104 149.14      
8 E 2218 2104 149.14      
9 E 1488 1411 3.11      
9 E 1488 1411 3.11      
10 E 937 889 16.00      
10 E 937 889 16.00      
11 E 871 826 75.40      
11 E 871 826 75.40      
12 E 502 476 16.66      
12 E 502 476 16.66      

Unscaled Zero Point Vibrational Energy (zpe) 13350.8 cm-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 12664.5 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
1.80891 0.28846 0.28846

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 -1.560
H3 0.000 1.426 0.919
H4 -1.235 -0.713 0.919
H5 1.235 -0.713 0.919
H6 0.000 -1.024 -1.940
H7 -0.887 0.512 -1.940
H8 0.887 0.512 -1.940

Atom - Atom Distances (Å)
  Ge1 C2 H3 H4 H5 H6 H7 H8
Ge11.94871.52201.52201.52202.54322.54322.5432
C21.94872.86082.86082.86081.09171.09171.0917
H31.52202.86082.47042.47043.76543.13013.1301
H41.52202.86082.47042.47043.13013.13013.7654
H51.52202.86082.47042.47043.13013.76543.1301
H62.54321.09173.76543.13013.13011.77311.7731
H72.54321.09173.13013.13013.76541.77311.7731
H82.54321.09173.13013.76543.13011.77311.7731

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 110.332 Ge1 C2 H7 110.332
Ge1 C2 H8 110.332 C2 Ge1 H3 110.428
C2 Ge1 H4 110.428 C2 Ge1 H5 110.428
H3 Ge1 H4 108.498 H3 Ge1 H5 108.498
H4 Ge1 H5 108.498 H6 C2 H7 108.597
H6 C2 H8 108.597 H7 C2 H8 108.597
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability