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All results from a given calculation for BHCl2 (Borane, dichloro-)

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-944.675118
Energy at 298.15K-944.676144
HF Energy-944.306588
Nuclear repulsion energy111.465773
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 2752 2621 83.68      
2 A1 763 726 36.82      
3 A1 305 290 1.43      
4 B1 811 772 18.47      
5 B2 1153 1098 242.41      
6 B2 942 897 208.38      

Unscaled Zero Point Vibrational Energy (zpe) 3363.1 cm-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 3202.7 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 QCISD/6-31G*
ABC
1.58474 0.10495 0.09843

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)
B1 0.000 0.000 0.696
H2 0.000 0.000 1.885
Cl3 0.000 1.515 -0.158
Cl4 0.000 -1.515 -0.158

Atom - Atom Distances (Å)
  B1 H2 Cl3 Cl4
B11.18831.73971.7397
H21.18832.54352.5435
Cl31.73972.54353.0310
Cl41.73972.54353.0310

picture of Borane, dichloro- state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 B1 Cl3 119.412 H2 B1 Cl4 119.412
Cl3 B1 Cl4 121.176
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability