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All results from a given calculation for HSiBr (monobromosilylene)

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 CS 1A'
Energy calculated at MP2/aug-cc-pVDZ
 hartrees
Energy at 0K-2862.120821
Energy at 298.15K 
HF Energy-2861.897760
Nuclear repulsion energy124.877043
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 A' 2082 1997 260.91 215.30 0.34 0.51
2 A' 784 752 43.71 5.01 0.19 0.32
3 A' 403 387 75.36 20.46 0.24 0.39

Unscaled Zero Point Vibrational Energy (zpe) 1634.6 cm-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 1567.5 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
7.48713 0.15175 0.14874

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.030 1.597 0.000
Br2 0.030 -0.687 0.000
H3 -1.494 1.701 0.000

Atom - Atom Distances (Å)
  Si1 Br2 H3
Si12.28471.5278
Br22.28472.8335
H31.52782.8335

picture of monobromosilylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Br2 Si1 H3 93.898
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability