National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
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IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
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XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

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III.D.1.a.

All results from a given calculation for SiP (Silicon monophosphide)

using model chemistry: ROMP2/cc-pVQZ

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 2Π
Energy calculated at ROMP2/cc-pVQZ
 hartrees
Energy at 0K-629.600025
Energy at 298.15K 
Nuclear repulsion energy55.985877
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 ROMP2/cc-pVQZ
Mode Number Symmetry Frequency (cm-1) Scaled Frequency (cm-1) IR Intensities (km mol-1)
1 Σ 710 710  

Unscaled Zero Point Vibrational Energy (zpe) 355.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 355.0 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 ROMP2/cc-pVQZ
B
0.29104

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROMP2/cc-pVQZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 -1.027
P2 0.000 0.000 0.958

Atom - Atom Distances (Å)

  Si1 P2
Si11.9851
P21.9851

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