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

using model chemistry: MP2/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 MP2/aug-cc-pVDZ
 hartrees
Energy at 0K-2116.983355
Energy at 298.15K-2116.989633
HF Energy-2116.689863
Nuclear repulsion energy119.608996
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/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 3074 2948 7.85      
2 A1 2182 2092 66.79      
3 A1 1274 1222 3.08      
4 A1 864 828 171.89      
5 A1 608 583 22.80      
6 A2 174 167 0.00      
7 E 3178 3048 7.55      
7 E 3178 3048 7.55      
8 E 2179 2090 154.95      
8 E 2179 2090 154.95      
9 E 1453 1393 1.62      
9 E 1453 1393 1.62      
10 E 910 873 12.01      
10 E 910 873 12.01      
11 E 855 820 75.18      
11 E 855 820 75.18      
12 E 490 470 15.74      
12 E 490 470 15.74      

Unscaled Zero Point Vibrational Energy (zpe) 13152.3 cm-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 12613.1 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/aug-cc-pVDZ
ABC
1.77617 0.28448 0.28448

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

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 -1.570
H3 0.000 1.441 0.922
H4 -1.248 -0.721 0.922
H5 1.248 -0.721 0.922
H6 0.000 -1.031 -1.957
H7 -0.892 0.515 -1.957
H8 0.892 0.515 -1.957

Atom - Atom Distances (Å)
  Ge1 C2 H3 H4 H5 H6 H7 H8
Ge11.96121.53581.53581.53582.56422.56422.5642
C21.96122.87862.87862.87861.10071.10071.1007
H31.53582.87862.49632.49633.79423.15293.1529
H41.53582.87862.49632.49633.15293.15293.7942
H51.53582.87862.49632.49633.15293.79423.1529
H62.56421.10073.79423.15293.15291.78491.7849
H72.56421.10073.15293.15293.79421.78491.7849
H82.56421.10073.15293.79423.15291.78491.7849

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 110.575 Ge1 C2 H7 110.575
Ge1 C2 H8 110.575 C2 Ge1 H3 110.213
C2 Ge1 H4 110.213 C2 Ge1 H5 110.213
H3 Ge1 H4 108.720 H3 Ge1 H5 108.720
H4 Ge1 H5 108.720 H6 C2 H7 108.345
H6 C2 H8 108.345 H7 C2 H8 108.345
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability