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

using model chemistry: QCISD/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at QCISD/6-311G*
 hartrees
Energy at 0K-2116.941677
Energy at 298.15K-2116.947875
HF Energy-2116.674888
Nuclear repulsion energy119.044911
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 QCISD/6-311G*
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 3044 2914 11.47      
2 A1 2075 1986 62.72      
3 A1 1331 1274 3.85      
4 A1 822 787 147.48      
5 A1 606 580 18.91      
6 A2 155 148 0.00      
7 E 3129 2996 11.28      
7 E 3129 2996 11.28      
8 E 2068 1980 139.28      
8 E 2068 1980 139.28      
9 E 1502 1438 4.64      
9 E 1502 1438 4.64      
10 E 885 848 3.65      
10 E 885 848 3.65      
11 E 843 807 79.42      
11 E 843 807 79.42      
12 E 487 467 16.90      
12 E 487 467 16.90      

Unscaled Zero Point Vibrational Energy (zpe) 12930.2 cm-1
Scaled (by 0.9574) Zero Point Vibrational Energy (zpe) 12379.4 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 QCISD/6-311G*
ABC
1.75735 0.28268 0.28268

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-311G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 0.391
C2 0.000 0.000 -1.575
H3 0.000 1.457 0.937
H4 -1.262 -0.728 0.937
H5 1.262 -0.728 0.937
H6 0.000 -1.025 -1.961
H7 -0.887 0.512 -1.961
H8 0.887 0.512 -1.961

Atom - Atom Distances (Å)
  Ge1 C2 H3 H4 H5 H6 H7 H8
Ge11.96611.55591.55591.55592.56592.56592.5659
C21.96612.90392.90392.90391.09511.09511.0951
H31.55592.90392.52362.52363.81563.17493.1749
H41.55592.90392.52362.52363.17493.17493.8156
H51.55592.90392.52362.52363.17493.81563.1749
H62.56591.09513.81563.17493.17491.77481.7748
H72.56591.09513.17493.17493.81561.77481.7748
H82.56591.09513.17493.81563.17491.77481.7748

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 110.660 Ge1 C2 H7 110.660
Ge1 C2 H8 110.660 C2 Ge1 H3 110.539
C2 Ge1 H4 110.539 C2 Ge1 H5 110.539
H3 Ge1 H4 108.382 H3 Ge1 H5 108.382
H4 Ge1 H5 108.382 H6 C2 H7 108.257
H6 C2 H8 108.257 H7 C2 H8 108.256
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability