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

using model chemistry: MP2=FULL/6-31G*

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/6-31G*
 hartrees
Energy at 0K-2114.842590
Energy at 298.15K-2114.848908
HF Energy-2114.591424
Nuclear repulsion energy120.094429
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/6-31G*
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 3123 2943 3.91      
2 A1 2086 1965 59.73      
3 A1 1359 1281 3.19      
4 A1 854 805 136.57      
5 A1 643 606 17.81      
6 A2 180 169 0.00      
7 E 3224 3038 4.64      
7 E 3224 3038 4.64      
8 E 2102 1981 133.97      
8 E 2102 1981 133.97      
9 E 1537 1448 2.48      
9 E 1537 1448 2.48      
10 E 930 876 0.15      
10 E 930 876 0.15      
11 E 886 835 84.83      
11 E 886 835 84.83      
12 E 498 470 14.80      
12 E 498 470 14.80      

Unscaled Zero Point Vibrational Energy (zpe) 13300.2 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 12531.4 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/6-31G*
ABC
1.77217 0.28913 0.28913

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 0.386
C2 0.000 0.000 -1.556
H3 0.000 1.449 0.936
H4 -1.255 -0.725 0.936
H5 1.255 -0.725 0.936
H6 0.000 -1.023 -1.937
H7 -0.886 0.511 -1.937
H8 0.886 0.511 -1.937

Atom - Atom Distances (Å)
  Ge1 C2 H3 H4 H5 H6 H7 H8
Ge11.94181.55011.55011.55012.53832.53832.5383
C21.94182.88292.88292.88291.09171.09171.0917
H31.55012.88292.50982.50983.79053.14973.1497
H41.55012.88292.50982.50983.14973.14973.7905
H51.55012.88292.50982.50983.14973.79053.1497
H62.53831.09173.79053.14973.14971.77181.7718
H72.53831.09173.14973.14973.79051.77181.7719
H82.53831.09173.14973.79053.14971.77181.7719

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 110.437 Ge1 C2 H7 110.437
Ge1 C2 H8 110.437 C2 Ge1 H3 110.801
C2 Ge1 H4 110.801 C2 Ge1 H5 110.801
H3 Ge1 H4 108.109 H3 Ge1 H5 108.109
H4 Ge1 H5 108.109 H6 C2 H7 108.488
H6 C2 H8 108.488 H7 C2 H8 108.488
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability