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All results from a given calculation for BH4 (borohydride)

using model chemistry: B2PLYP=FULLultrafine/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2B2
Energy calculated at B2PLYP=FULLultrafine/6-311G*
 hartrees
Energy at 0K-27.090667
Energy at 298.15K 
HF Energy-27.053866
Nuclear repulsion energy10.326674
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 B2PLYP=FULLultrafine/6-311G*
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 2643 2643 42.88      
2 A1 2125 2125 87.61      
3 A1 1290 1290 36.50      
4 A1 909 909 3.53      
5 A2 708 708 0.00      
6 B1 2758 2758 92.30      
7 B1 1069 1069 0.51      
8 B2 1954 1954 2.42      
9 B2 772 772 0.05      

Unscaled Zero Point Vibrational Energy (zpe) 7113.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7113.6 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 B2PLYP=FULLultrafine/6-311G*
ABC
5.73671 4.47502 3.13080

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.140
H2 0.000 0.572 -1.010
H3 0.000 -0.572 -1.010
H4 -1.063 0.000 0.661
H5 1.063 0.000 0.661

Atom - Atom Distances (Å)
  B1 H2 H3 H4 H5
B11.28491.28491.18381.1838
H21.28491.14492.06162.0616
H31.28491.14492.06162.0616
H41.18382.06162.06162.1262
H51.18382.06162.06162.1262

picture of borohydride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 B1 H3 52.917 H2 B1 H4 113.192
H2 B1 H5 113.192 H3 B1 H4 113.192
H3 B1 H5 113.192 H4 B1 H5 127.807
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability