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All results from a given calculation for BH4 (borohydride)

using model chemistry: CBS-Q

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2B2
Energy calculated at CBS-Q
 hartrees
Energy at 0K-27.047161
Energy at 298.15K-27.043102
HF Energy-26.884848
Nuclear repulsion energy10.292880
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 CBS-Q
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 2721 2721 67.14      
2 A1 2156 2156 128.29      
3 A1 1346 1346 46.13      
4 A1 936 936 7.19      
5 A2 880 880 0.00      
6 B1 2828 2828 124.58      
7 B1 1128 1128 2.93      
8 B2 1942 1942 14.99      
9 B2 813 813 0.78      

Unscaled Zero Point Vibrational Energy (zpe) 7375.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7375.3 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 CBS-Q
ABC
5.69242 4.48490 3.11022

See section I.F.4 to change rotational constant units
Geometric Data calculated at CBS-Q

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.141
H2 0.000 0.574 -1.012
H3 0.000 -0.574 -1.012
H4 -1.068 0.000 0.659
H5 1.068 0.000 0.659

Atom - Atom Distances (Å)
  B1 H2 H3 H4 H5
B11.28791.28791.18661.1866
H21.28791.14792.06412.0641
H31.28791.14792.06412.0641
H41.18662.06412.06412.1354
H51.18662.06412.06412.1354

picture of borohydride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 B1 H3 52.931 H2 B1 H4 112.991
H2 B1 H5 112.991 H3 B1 H4 112.991
H3 B1 H5 112.991 H4 B1 H5 128.263
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability