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

using model chemistry: CCD/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 CCD/aug-cc-pVDZ
 hartrees
Energy at 0K-2117.022731
Energy at 298.15K-2117.028991
HF Energy-2116.689809
Nuclear repulsion energy119.262291
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/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 3054 2946 10.52      
2 A1 2152 2075 67.47      
3 A1 1289 1243 1.96      
4 A1 857 826 172.79      
5 A1 602 581 20.62      
6 A2 169 163 0.00      
7 E 3148 3036 10.76      
7 E 3148 3036 10.76      
8 E 2146 2070 155.25      
8 E 2146 2070 155.25      
9 E 1458 1406 1.46      
9 E 1458 1406 1.46      
10 E 900 868 6.76      
10 E 900 868 6.76      
11 E 855 824 79.71      
11 E 855 824 79.71      
12 E 489 472 16.74      
12 E 489 472 16.74      

Unscaled Zero Point Vibrational Energy (zpe) 13057.0 cm-1
Scaled (by 0.9645) Zero Point Vibrational Energy (zpe) 12593.5 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 CCD/aug-cc-pVDZ
ABC
1.76800 0.28276 0.28276

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 0.392
C2 0.000 0.000 -1.575
H3 0.000 1.445 0.926
H4 -1.252 -0.723 0.926
H5 1.252 -0.723 0.926
H6 0.000 -1.032 -1.963
H7 -0.894 0.516 -1.963
H8 0.894 0.516 -1.963

Atom - Atom Distances (Å)
  Ge1 C2 H3 H4 H5 H6 H7 H8
Ge11.96711.54051.54051.54052.57132.57132.5713
C21.96712.88842.88842.88841.10261.10261.1026
H31.54052.88842.50302.50303.80553.16353.1635
H41.54052.88842.50302.50303.16353.16353.8055
H51.54052.88842.50302.50303.16353.80553.1635
H62.57131.10263.80553.16353.16351.78771.7877
H72.57131.10263.16353.16353.80551.78771.7877
H82.57131.10263.16353.80553.16351.78771.7877

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 110.600 Ge1 C2 H7 110.600
Ge1 C2 H8 110.600 C2 Ge1 H3 110.273
C2 Ge1 H4 110.273 C2 Ge1 H5 110.273
H3 Ge1 H4 108.657 H3 Ge1 H5 108.657
H4 Ge1 H5 108.657 H6 C2 H7 108.320
H6 C2 H8 108.320 H7 C2 H8 108.320
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability