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All results from a given calculation for BH4 (borohydride)

using model chemistry: QCISD(TQ)=FULL/aug-cc-pVDZ

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(TQ)=FULL/aug-cc-pVDZ
 hartrees
Energy at 0K-27.043179
Energy at 298.15K-27.045973
HF Energy-26.894448
Nuclear repulsion energy10.234702
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(TQ)=FULL/aug-cc-pVDZ
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 2627 2627        
2 A1 2158 2158        
3 A1 1375 1375        
4 A1 994 994        
5 A2 798 798        
6 B1 2745 2745        
7 B1 1043 1043        
8 B2 2014 2014        
9 B2 725 725        

Unscaled Zero Point Vibrational Energy (zpe) 7239.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7239.0 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(TQ)=FULL/aug-cc-pVDZ
ABC
5.73994 4.40903 2.99816

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(TQ)=FULL/aug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.151
H2 0.000 0.531 -1.039
H3 0.000 -0.531 -1.039
H4 -1.084 0.000 0.661
H5 1.084 0.000 0.661

Atom - Atom Distances (Å)
  B1 H2 H3 H4 H5
B11.30331.30331.19801.1980
H21.30331.06252.08522.0852
H31.30331.06252.08522.0852
H41.19802.08522.08522.1678
H51.19802.08522.08522.1678

picture of borohydride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 B1 H3 48.111 H2 B1 H4 112.887
H2 B1 H5 112.887 H3 B1 H4 112.887
H3 B1 H5 112.887 H4 B1 H5 129.585
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability