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

using model chemistry: CCSD/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 CCSD/cc-pVDZ
 hartrees
Energy at 0K-2117.006635
Energy at 298.15K-2117.012914
HF Energy-2116.687594
Nuclear repulsion energy119.285962
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/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 3069 2908 10.87      
2 A1 2163 2049 63.21      
3 A1 1287 1219 1.11      
4 A1 864 818 175.65      
5 A1 605 573 19.60      
6 A2 174 165 0.00      
7 E 3166 2999 8.86      
7 E 3166 2999 8.86      
8 E 2155 2042 143.97      
8 E 2155 2042 143.97      
9 E 1467 1389 1.95      
9 E 1467 1389 1.95      
10 E 914 866 14.82      
10 E 914 866 14.82      
11 E 857 812 77.66      
11 E 857 812 77.66      
12 E 493 467 14.84      
12 E 493 467 14.84      

Unscaled Zero Point Vibrational Energy (zpe) 13132.3 cm-1
Scaled (by 0.9473) Zero Point Vibrational Energy (zpe) 12440.2 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/cc-pVDZ
ABC
1.76793 0.28296 0.28296

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 0.392
C2 0.000 0.000 -1.575
H3 0.000 1.443 0.929
H4 -1.250 -0.722 0.929
H5 1.250 -0.722 0.929
H6 0.000 -1.034 -1.961
H7 -0.896 0.517 -1.961
H8 0.896 0.517 -1.961

Atom - Atom Distances (Å)
  Ge1 C2 H3 H4 H5 H6 H7 H8
Ge11.96641.54011.54011.54012.56992.56992.5699
C21.96642.88972.88972.88971.10421.10421.1042
H31.54012.88972.50022.50023.80643.16373.1637
H41.54012.88972.50022.50023.16373.16373.8064
H51.54012.88972.50022.50023.16373.80643.1637
H62.56991.10423.80643.16373.16371.79181.7918
H72.56991.10423.16373.16373.80641.79181.7918
H82.56991.10423.16373.80643.16371.79181.7918

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 110.463 Ge1 C2 H7 110.463
Ge1 C2 H8 110.463 C2 Ge1 H3 110.404
C2 Ge1 H4 110.404 C2 Ge1 H5 110.404
H3 Ge1 H4 108.523 H3 Ge1 H5 108.523
H4 Ge1 H5 108.523 H6 C2 H7 108.461
H6 C2 H8 108.461 H7 C2 H8 108.461
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability