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

using model chemistry: QCISD/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/cc-pVDZ
 hartrees
Energy at 0K-2117.006996
Energy at 298.15K-2117.013274
HF Energy-2116.687588
Nuclear repulsion energy119.282920
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/cc-pVDZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 3067 2942 11.11      
2 A1 2163 2075 63.14      
3 A1 1287 1234 1.03      
4 A1 863 828 175.15      
5 A1 605 580 19.47      
6 A2 174 167 0.00      
7 E 3164 3035 9.08      
7 E 3164 3035 9.08      
8 E 2156 2068 143.85      
8 E 2156 2068 143.85      
9 E 1466 1407 1.92      
9 E 1466 1407 1.92      
10 E 914 877 14.69      
10 E 914 877 14.69      
11 E 857 822 77.33      
11 E 857 822 77.33      
12 E 493 473 14.80      
12 E 493 473 14.80      

Unscaled Zero Point Vibrational Energy (zpe) 13127.5 cm-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 12594.5 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/cc-pVDZ
ABC
1.76795 0.28293 0.28293

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/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 -1.035 -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
Ge11.96661.54001.54001.54002.57012.57012.5701
C21.96662.88972.88972.88971.10431.10431.1043
H31.54002.88972.50002.50003.80653.16383.1638
H41.54002.88972.50002.50003.16383.16383.8065
H51.54002.88972.50002.50003.16383.80653.1638
H62.57011.10433.80653.16383.16381.79201.7920
H72.57011.10433.16383.16383.80651.79201.7920
H82.57011.10433.16383.80653.16381.79201.7920

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 110.462 Ge1 C2 H7 110.462
Ge1 C2 H8 110.462 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 108.463
H6 C2 H8 108.463 H7 C2 H8 108.463
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability