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

using model chemistry: G2

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at G2
 hartrees
Energy at 0K-2117.033265
Energy at 298.15K-2117.027845
HF Energy-2114.591617
Nuclear repulsion energy120.116433
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 HF/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 3212 3026 15.01      
2 A1 2150 2025 83.04      
3 A1 1444 1361 2.01      
4 A1 918 865 200.99      
5 A1 649 611 16.74      
6 A2 178 167 0.00      
7 E 3290 3100 15.56      
7 E 3290 3100 15.56      
8 E 2149 2025 186.22      
8 E 2149 2025 186.22      
9 E 1617 1523 1.46      
9 E 1617 1523 1.46      
10 E 980 924 4.97      
10 E 980 924 4.97      
11 E 935 881 106.50      
11 E 935 881 106.50      
12 E 531 500 22.34      
12 E 531 500 22.34      

Unscaled Zero Point Vibrational Energy (zpe) 13777.1 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 12980.8 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 110.628 Ge1 C2 H7 110.628
Ge1 C2 H8 110.628 C2 Ge1 H3 110.663
C2 Ge1 H4 110.663 C2 Ge1 H5 110.663
H3 Ge1 H4 108.253 H3 Ge1 H5 108.253
H4 Ge1 H5 108.253 H6 C2 H7 108.290
H6 C2 H8 108.290 H7 C2 H8 108.290
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability