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

using model chemistry: MP2=FULL/aug-cc-pVDZ

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/aug-cc-pVDZ
 hartrees
Energy at 0K-2117.001475
Energy at 298.15K-2117.007762
HF Energy-2116.689831
Nuclear repulsion energy119.913168
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/aug-cc-pVDZ
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 3079 2984 7.59      
2 A1 2199 2132 66.80      
3 A1 1279 1240 3.55      
4 A1 867 840 170.76      
5 A1 615 596 23.35      
6 A2 175 170 0.00      
7 E 3184 3086 7.32      
7 E 3184 3086 7.32      
8 E 2197 2130 155.03      
8 E 2197 2130 155.03      
9 E 1454 1409 1.66      
9 E 1454 1409 1.66      
10 E 910 882 11.65      
10 E 910 882 11.65      
11 E 854 827 75.77      
11 E 854 827 75.77      
12 E 491 476 15.49      
12 E 491 476 15.49      

Unscaled Zero Point Vibrational Energy (zpe) 13198.0 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 12791.5 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/aug-cc-pVDZ
ABC
1.78224 0.28614 0.28614

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/aug-cc-pVDZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 0.390
C2 0.000 0.000 -1.565
H3 0.000 1.438 0.920
H4 -1.246 -0.719 0.920
H5 1.246 -0.719 0.920
H6 0.000 -1.029 -1.952
H7 -0.892 0.515 -1.952
H8 0.892 0.515 -1.952

Atom - Atom Distances (Å)
  Ge1 C2 H3 H4 H5 H6 H7 H8
Ge11.95501.53261.53261.53262.55802.55802.5580
C21.95502.87072.87072.87071.09971.09971.0997
H31.53262.87072.49122.49123.78593.14503.1450
H41.53262.87072.49122.49123.14503.14503.7859
H51.53262.87072.49122.49123.14503.78593.1450
H62.55801.09973.78593.14503.14501.78301.7830
H72.55801.09973.14503.14503.78591.78301.7830
H82.55801.09973.14503.78593.14501.78301.7830

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 110.588 Ge1 C2 H7 110.588
Ge1 C2 H8 110.588 C2 Ge1 H3 110.208
C2 Ge1 H4 110.208 C2 Ge1 H5 110.208
H3 Ge1 H4 108.725 H3 Ge1 H5 108.725
H4 Ge1 H5 108.725 H6 C2 H7 108.332
H6 C2 H8 108.332 H7 C2 H8 108.332
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability