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

using model chemistry: CCD/3-21G*

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/3-21G*
 hartrees
Energy at 0K-2106.876892
Energy at 298.15K-2106.883134
HF Energy-2106.649848
Nuclear repulsion energy118.076987
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/3-21G*
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 3037 2905 8.00      
2 A1 2101 2010 52.73      
3 A1 1369 1309 2.57      
4 A1 837 800 128.46      
5 A1 606 579 10.98      
6 A2 156 149 0.00      
7 E 3118 2982 9.06      
7 E 3118 2982 9.06      
8 E 2107 2015 121.81      
8 E 2107 2015 121.81      
9 E 1550 1483 2.80      
9 E 1550 1483 2.80      
10 E 915 876 5.28      
10 E 915 876 5.28      
11 E 877 839 72.48      
11 E 877 839 72.48      
12 E 489 467 11.12      
12 E 489 467 11.12      

Unscaled Zero Point Vibrational Energy (zpe) 13108.9 cm-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 12538.6 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/3-21G*
ABC
1.73502 0.27736 0.27736

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/3-21G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 0.395
C2 0.000 0.000 -1.595
H3 0.000 1.465 0.944
H4 -1.269 -0.733 0.944
H5 1.269 -0.733 0.944
H6 0.000 -1.033 -1.968
H7 -0.895 0.516 -1.968
H8 0.895 0.516 -1.968

Atom - Atom Distances (Å)
  Ge1 C2 H3 H4 H5 H6 H7 H8
Ge11.98951.56481.56481.56482.57882.57882.5788
C21.98952.93142.93142.93141.09831.09831.0983
H31.56482.93142.53772.53773.83703.19103.1910
H41.56482.93142.53772.53773.19103.19103.8370
H51.56482.93142.53772.53773.19103.83703.1910
H62.57881.09833.83703.19103.19101.78911.7891
H72.57881.09833.19103.19103.83701.78911.7891
H82.57881.09833.19103.83703.19101.78911.7891

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 109.877 Ge1 C2 H7 109.877
Ge1 C2 H8 109.877 C2 Ge1 H3 110.558
C2 Ge1 H4 110.558 C2 Ge1 H5 110.558
H3 Ge1 H4 108.363 H3 Ge1 H5 108.363
H4 Ge1 H5 108.363 H6 C2 H7 109.063
H6 C2 H8 109.063 H7 C2 H8 109.063
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability