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: QCISD/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at QCISD/6-31G*
 hartrees
Energy at 0K-291.332417
Energy at 298.15K-291.332565
HF Energy-291.224790
Nuclear repulsion energy21.189131
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/6-31G*
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 2272 2164 76.86      
2 A1 1625 1547 40.72      
3 A1 951 906 69.40      
4 A1 685 653 45.53      
5 A2 844 804 0.00      
6 B1 1647 1569 86.27      
7 B1 871 830 130.64      
8 B2 2279 2170 149.24      
9 B2 751 715 98.86      

Unscaled Zero Point Vibrational Energy (zpe) 5962.7 cm-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 5678.3 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/6-31G*
ABC
2.28707 1.88375 1.62863

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.000
H2 0.000 1.217 0.860
H3 0.000 -1.217 0.860
H4 -1.217 0.000 -0.860
H5 1.217 0.000 -0.860

Atom - Atom Distances (Å)
  Si1 H2 H3 H4 H5
Si11.49031.49031.49031.4903
H21.49032.43372.43372.4337
H31.49032.43372.43372.4337
H41.49032.43372.43372.4337
H51.49032.43372.43372.4337

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