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All results from a given calculation for BH4 (borohydride)

using model chemistry: CCSD(T)=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 CCSD(T)=FULL/aug-cc-pVDZ
 hartrees
Energy at 0K-27.042668
Energy at 298.15K-27.045465
HF Energy-26.894452
Nuclear repulsion energy10.236778
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(T)=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 2628 2553        
2 A1 2161 2098        
3 A1 1377 1337        
4 A1 995 966        
5 A2 807 784        
6 B1 2747 2668        
7 B1 1044 1014        
8 B2 2017 1959        
9 B2 726 705        

Unscaled Zero Point Vibrational Energy (zpe) 7250.3 cm-1
Scaled (by 0.9712) Zero Point Vibrational Energy (zpe) 7041.5 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(T)=FULL/aug-cc-pVDZ
ABC
5.74288 4.41072 2.99913

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=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
B11.30291.30291.19781.1978
H21.30291.06192.08492.0849
H31.30291.06192.08492.0849
H41.19782.08492.08492.1674
H51.19782.08492.08492.1674

picture of borohydride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 B1 H3 48.098 H2 B1 H4 112.895
H2 B1 H5 112.895 H3 B1 H4 112.895
H3 B1 H5 112.895 H4 B1 H5 129.568
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability