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

using model chemistry: MP2=FULL/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 MP2=FULL/cc-pVDZ
 hartrees
Energy at 0K-2116.979120
Energy at 298.15K-2116.985434
HF Energy-2116.687699
Nuclear repulsion energy119.790763
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 MP2=FULL/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 3101 2948 6.59      
2 A1 2204 2094 63.95      
3 A1 1278 1215 2.64      
4 A1 874 831 176.36      
5 A1 617 587 21.53      
6 A2 183 174 0.00      
7 E 3212 3053 4.76      
7 E 3212 3053 4.76      
8 E 2200 2090 148.61      
8 E 2200 2090 148.61      
9 E 1466 1393 2.33      
9 E 1466 1393 2.33      
10 E 929 883 19.53      
10 E 929 883 19.53      
11 E 859 817 77.24      
11 E 859 817 77.24      
12 E 495 471 13.67      
12 E 495 471 13.67      

Unscaled Zero Point Vibrational Energy (zpe) 13290.1 cm-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 12630.9 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 MP2=FULL/cc-pVDZ
ABC
1.77815 0.28567 0.28567

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/cc-pVDZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 0.390
C2 0.000 0.000 -1.567
H3 0.000 1.439 0.924
H4 -1.246 -0.720 0.924
H5 1.246 -0.720 0.924
H6 0.000 -1.031 -1.951
H7 -0.893 0.516 -1.951
H8 0.893 0.516 -1.951

Atom - Atom Distances (Å)
  Ge1 C2 H3 H4 H5 H6 H7 H8
Ge11.95681.53511.53511.53512.55832.55832.5583
C21.95682.87652.87652.87651.10071.10071.1007
H31.53512.87652.49302.49303.79073.14893.1489
H41.53512.87652.49302.49303.14893.14893.7907
H51.53512.87652.49302.49303.14893.79073.1489
H62.55831.10073.79073.14893.14891.78661.7866
H72.55831.10073.14893.14893.79071.78661.7866
H82.55831.10073.14893.79073.14891.78661.7866

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 110.435 Ge1 C2 H7 110.435
Ge1 C2 H8 110.435 C2 Ge1 H3 110.346
C2 Ge1 H4 110.346 C2 Ge1 H5 110.346
H3 Ge1 H4 108.582 H3 Ge1 H5 108.582
H4 Ge1 H5 108.582 H6 C2 H7 108.490
H6 C2 H8 108.490 H7 C2 H8 108.491
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability