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All results from a given calculation for BH4 (borohydride)

using model chemistry: CCSD/cc-pVQZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2B2
Energy calculated at CCSD/cc-pVQZ
 hartrees
Energy at 0K-27.072708
Energy at 298.15K-27.075524
HF Energy-26.906952
Nuclear repulsion energy10.386069
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 CCSD/cc-pVQZ
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 2661 2529 34.03      
2 A1 2173 2066 100.01      
3 A1 1415 1345 58.29      
4 A1 1021 971 0.58      
5 A2 836 794 0.00      
6 B1 2782 2645 77.21      
7 B1 1068 1015 1.19      
8 B2 2074 1971 0.01      
9 B2 730 694 0.04      

Unscaled Zero Point Vibrational Energy (zpe) 7380.2 cm-1
Scaled (by 0.9505) Zero Point Vibrational Energy (zpe) 7014.8 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 CCSD/cc-pVQZ
ABC
5.92949 4.54207 3.07167

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/cc-pVQZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.151
H2 0.000 0.514 -1.028
H3 0.000 -0.514 -1.028
H4 -1.070 0.000 0.650
H5 1.070 0.000 0.650

Atom - Atom Distances (Å)
  B1 H2 H3 H4 H5
B11.28611.28611.18121.1812
H21.28611.02862.05572.0557
H31.28611.02862.05572.0557
H41.18122.05572.05572.1410
H51.18122.05572.05572.1410

picture of borohydride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 B1 H3 47.145 H2 B1 H4 112.790
H2 B1 H5 112.790 H3 B1 H4 112.790
H3 B1 H5 112.790 H4 B1 H5 130.001
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability