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

using model chemistry: CCSD/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at CCSD/6-31G(2df,p)
 hartrees
Energy at 0K-2115.165695
Energy at 298.15K-2115.172004
Nuclear repulsion energy 
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 CCSD/6-31G(2df,p)
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 3096 2928 3.63      
2 A1 2223 2101 64.64      
3 A1 1309 1238 3.08      
4 A1 864 817 158.68      
5 A1 650 614 21.11      
6 A2 177 168 0.00      
7 E 3184 3010 6.10      
7 E 3184 3010 6.10      
8 E 2213 2092 144.95      
8 E 2213 2092 144.95      
9 E 1504 1422 1.42      
9 E 1504 1422 1.42      
10 E 918 868 11.96      
10 E 918 868 11.96      
11 E 863 816 80.33      
11 E 863 816 80.33      
12 E 492 465 13.42      
12 E 492 465 13.42      

Unscaled Zero Point Vibrational Energy (zpe) 13331.9 cm-1
Scaled (by 0.9455) Zero Point Vibrational Energy (zpe) 12605.3 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 CCSD/6-31G(2df,p)
ABC
1.79925 0.28692 0.28692

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/6-31G(2df,p)

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 0.389
C2 0.000 0.000 -1.563
H3 0.000 1.433 0.928
H4 -1.241 -0.716 0.928
H5 1.241 -0.716 0.928
H6 0.000 -1.021 -1.950
H7 -0.884 0.510 -1.950
H8 0.884 0.510 -1.950

Atom - Atom Distances (Å)
  Ge1 C2 H3 H4 H5 H6 H7 H8
Ge11.95241.53071.53071.53072.55222.55222.5522
C21.95242.87372.87372.87371.09151.09151.0915
H31.53072.87372.48182.48183.78183.14873.1487
H41.53072.87372.48182.48183.14873.14873.7818
H51.53072.87372.48182.48183.14873.78183.1487
H62.55221.09153.78183.14873.14871.76781.7678
H72.55221.09153.14873.14873.78181.76781.7678
H82.55221.09153.14873.78183.14871.76781.7678

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 110.761 Ge1 C2 H7 110.761
Ge1 C2 H8 110.761 C2 Ge1 H3 110.600
C2 Ge1 H4 110.600 C2 Ge1 H5 110.600
H3 Ge1 H4 108.319 H3 Ge1 H5 108.319
H4 Ge1 H5 108.319 H6 C2 H7 108.152
H6 C2 H8 108.152 H7 C2 H8 108.152
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability