return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: MP2=FULL/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 MP2=FULL/3-21G*
 hartrees
Energy at 0K-2106.856197
Energy at 298.15K-2106.862490
HF Energy-2106.650221
Nuclear repulsion energy118.614962
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/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 3085 2924 5.15      
2 A1 2155 2043 56.06      
3 A1 1378 1306 3.41      
4 A1 859 814 141.25      
5 A1 615 583 11.93      
6 A2 163 154 0.00      
7 E 3173 3008 6.65      
7 E 3173 3008 6.65      
8 E 2161 2049 131.92      
8 E 2161 2049 131.92      
9 E 1568 1487 2.78      
9 E 1568 1487 2.78      
10 E 932 883 0.04      
10 E 932 883 0.04      
11 E 895 848 84.67      
11 E 895 848 84.67      
12 E 496 470 11.33      
12 E 496 470 11.33      

Unscaled Zero Point Vibrational Energy (zpe) 13350.5 cm-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 12656.2 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/3-21G*
ABC
1.75139 0.27978 0.27978

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/3-21G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 0.393
C2 0.000 0.000 -1.588
H3 0.000 1.457 0.940
H4 -1.262 -0.728 0.940
H5 1.262 -0.728 0.940
H6 0.000 -1.030 -1.958
H7 -0.892 0.515 -1.958
H8 0.892 0.515 -1.958

Atom - Atom Distances (Å)
  Ge1 C2 H3 H4 H5 H6 H7 H8
Ge11.98131.55611.55611.55612.56742.56742.5674
C21.98132.91772.91772.91771.09461.09461.0946
H31.55612.91772.52342.52343.81903.17543.1754
H41.55612.91772.52342.52343.17543.17543.8190
H51.55612.91772.52342.52343.17543.81903.1754
H62.56741.09463.81903.17543.17541.78411.7841
H72.56741.09463.17543.17543.81901.78411.7841
H82.56741.09463.17543.81903.17541.78411.7841

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 109.775 Ge1 C2 H7 109.775
Ge1 C2 H8 109.775 C2 Ge1 H3 110.566
C2 Ge1 H4 110.566 C2 Ge1 H5 110.566
H3 Ge1 H4 108.355 H3 Ge1 H5 108.355
H4 Ge1 H5 108.355 H6 C2 H7 109.165
H6 C2 H8 109.165 H7 C2 H8 109.165
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability