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

using model chemistry: QCISD/aug-cc-pVDZ

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/aug-cc-pVDZ
 hartrees
Energy at 0K-2117.025602
Energy at 298.15K-2117.031854
HF Energy-2116.689781
Nuclear repulsion energy119.230458
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/aug-cc-pVDZ
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 3045 2950 11.49      
2 A1 2146 2079 66.87      
3 A1 1287 1247 1.53      
4 A1 853 827 170.26      
5 A1 601 582 20.08      
6 A2 168 163 0.00      
7 E 3136 3038 12.03      
7 E 3136 3038 12.03      
8 E 2141 2074 152.52      
8 E 2141 2074 152.52      
9 E 1456 1411 1.36      
9 E 1456 1411 1.36      
10 E 897 869 5.78      
10 E 897 869 5.78      
11 E 852 826 78.65      
11 E 852 826 78.65      
12 E 488 472 16.52      
12 E 488 472 16.52      

Unscaled Zero Point Vibrational Energy (zpe) 13019.3 cm-1
Scaled (by 0.9687) Zero Point Vibrational Energy (zpe) 12611.8 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 QCISD/aug-cc-pVDZ
ABC
1.76671 0.28262 0.28262

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/aug-cc-pVDZ

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 -1.575
H3 0.000 1.446 0.926
H4 -1.252 -0.723 0.926
H5 1.252 -0.723 0.926
H6 0.000 -1.033 -1.963
H7 -0.894 0.516 -1.963
H8 0.894 0.516 -1.963

Atom - Atom Distances (Å)
  Ge1 C2 H3 H4 H5 H6 H7 H8
Ge11.96761.54091.54091.54092.57212.57212.5721
C21.96762.88902.88902.88901.10321.10321.1032
H31.54092.88902.50372.50373.80663.16423.1642
H41.54092.88902.50372.50373.16423.16423.8066
H51.54092.88902.50372.50373.16423.80663.1642
H62.57211.10323.80663.16423.16421.78861.7886
H72.57211.10323.16423.16423.80661.78861.7886
H82.57211.10323.16423.80663.16421.78861.7886

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 110.596 Ge1 C2 H7 110.596
Ge1 C2 H8 110.596 C2 Ge1 H3 110.266
C2 Ge1 H4 110.266 C2 Ge1 H5 110.266
H3 Ge1 H4 108.665 H3 Ge1 H5 108.665
H4 Ge1 H5 108.665 H6 C2 H7 108.323
H6 C2 H8 108.323 H7 C2 H8 108.323
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability