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All results from a given calculation for BH4 (borohydride)

using model chemistry: QCISD/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2B2
Energy calculated at QCISD/TZVP
 hartrees
Energy at 0K-27.045296
Energy at 298.15K-27.048132
HF Energy-26.902368
Nuclear repulsion energy10.372203
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/TZVP
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 2680 2560 35.72      
2 A1 2191 2093 106.42      
3 A1 1405 1342 61.60      
4 A1 1017 971 1.77      
5 A2 869 830 0.00      
6 B1 2803 2678 84.29      
7 B1 1086 1037 1.99      
8 B2 2058 1966 0.18      
9 B2 753 719 0.06      

Unscaled Zero Point Vibrational Energy (zpe) 7429.7 cm-1
Scaled (by 0.9553) Zero Point Vibrational Energy (zpe) 7097.6 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/TZVP
ABC
5.91765 4.52374 3.06794

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/TZVP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.150
H2 0.000 0.518 -1.028
H3 0.000 -0.518 -1.028
H4 -1.070 0.000 0.653
H5 1.070 0.000 0.653

Atom - Atom Distances (Å)
  B1 H2 H3 H4 H5
B11.28691.28691.18271.1827
H21.28691.03542.05952.0595
H31.28691.03542.05952.0595
H41.18272.05952.05952.1404
H51.18272.05952.05952.1404

picture of borohydride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 B1 H3 47.440 H2 B1 H4 112.942
H2 B1 H5 112.942 H3 B1 H4 112.942
H3 B1 H5 112.942 H4 B1 H5 129.602
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability