return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for SiH2D2 (silane-d2)

using model chemistry: MP4=FULL/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP4=FULL/aug-cc-pVDZ
 hartrees
Energy at 0K-291.407236
Energy at 298.15K-291.407396
HF Energy-291.243242
Nuclear repulsion energy21.221283
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 MP4=FULL/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 2262 2206        
2 A1 1618 1578        
3 A1 949 925        
4 A1 682 665        
5 A2 846 825        
6 B1 1639 1598        
7 B1 865 843        
8 B2 2267 2211        
9 B2 745 727        

Unscaled Zero Point Vibrational Energy (zpe) 5936.1 cm-1
Scaled (by 0.9752) Zero Point Vibrational Energy (zpe) 5788.9 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 MP4=FULL/aug-cc-pVDZ
ABC
2.29361 1.88934 1.63356

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/aug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 -0.000
H2 0.000 1.215 0.859
H3 0.000 -1.215 0.859
H4 -1.215 0.000 -0.859
H5 1.215 0.000 -0.859

Atom - Atom Distances (Å)
  Si1 H2 H3 H4 H5
Si11.48831.48831.48801.4880
H21.48832.43032.43012.4301
H31.48832.43032.43012.4301
H41.48802.43012.43012.4299
H51.48802.43012.43012.4299

picture of silane-d2 state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 Si1 H3 109.471 H2 Si1 D4 109.471
H2 Si1 D5 109.471 H3 Si1 D4 109.471
H3 Si1 D5 109.471 D4 Si1 D5 109.471
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability