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 SiP (Silicon monophosphide)

using model chemistry: CID/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 2Π
Energy calculated at CID/6-311G*
 hartrees
Energy at 0K-629.765272
Energy at 298.15K-629.764839
HF Energy-629.599182
Nuclear repulsion energy55.129935
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 CID/6-311G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Σ 633 588 0.42      

Unscaled Zero Point Vibrational Energy (zpe) 316.7 cm-1
Scaled (by 0.9291) Zero Point Vibrational Energy (zpe) 294.2 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 CID/6-311G*
B
0.28224

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/6-311G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 -1.043
P2 0.000 0.000 0.973

Atom - Atom Distances (Å)
  Si1 P2
Si12.0157
P22.0157

picture of Silicon monophosphide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability