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All results from a given calculation for HSiBr (monobromosilylene)

using model chemistry: B2PLYP=FULL/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at B2PLYP=FULL/6-31+G**
 hartrees
Energy at 0K-2861.187104
Energy at 298.15K 
HF Energy-2861.111032
Nuclear repulsion energy126.249878
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 B2PLYP=FULL/6-31+G**
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' 2095 1992 311.00 214.70 0.49 0.66
2 A' 792 754 60.89 12.15 0.71 0.83
3 A' 414 394 76.08 24.30 0.29 0.45

Unscaled Zero Point Vibrational Energy (zpe) 1650.6 cm-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 1569.7 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 B2PLYP=FULL/6-31+G**
ABC
7.59480 0.15518 0.15208

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.030 1.579 0.000
Br2 0.030 -0.680 0.000
H3 -1.483 1.693 0.000

Atom - Atom Distances (Å)
  Si1 Br2 H3
Si12.25891.5181
Br22.25892.8151
H31.51812.8151

picture of monobromosilylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Br2 Si1 H3 94.328
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability