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All results from a given calculation for BH4 (borohydride)

using model chemistry: ROHF/aug-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 ROHF/aug-cc-pVQZ
 hartrees
Energy at 0K-26.903841
Energy at 298.15K-26.906723
HF Energy-26.903841
Nuclear repulsion energy10.386621
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 ROHF/aug-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 2716 2716 51.66      
2 A1 2175 2175 140.54      
3 A1 1437 1437 61.55      
4 A1 1014 1014 3.91      
5 A2 962 962 0.00      
6 B1 2827 2827 114.57      
7 B1 1118 1118 2.68      
8 B2 2103 2103 1.26      
9 B2 805 805 0.12      

Unscaled Zero Point Vibrational Energy (zpe) 7578.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7578.3 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 ROHF/aug-cc-pVQZ
ABC
5.99174 4.50229 3.07119

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.149
H2 0.000 0.515 -1.031
H3 0.000 -0.515 -1.031
H4 -1.063 0.000 0.658
H5 1.063 0.000 0.658

Atom - Atom Distances (Å)
  B1 H2 H3 H4 H5
B11.28791.28791.17901.1790
H21.28791.02982.06182.0618
H31.28791.02982.06182.0618
H41.17902.06182.06182.1267
H51.17902.06182.06182.1267

picture of borohydride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 B1 H3 47.131 H2 B1 H4 113.322
H2 B1 H5 113.322 H3 B1 H4 113.322
H3 B1 H5 113.322 H4 B1 H5 128.822
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROHF/aug-cc-pVQZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B 0.188      
2 H 0.042      
3 H 0.042      
4 H -0.136      
5 H -0.136      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 -1.295 1.295
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -10.493 0.000 0.000
y 0.000 -10.058 0.000
z 0.000 0.000 -8.455
Traceless
 xyz
x -1.236 0.000 0.000
y 0.000 -0.584 0.000
z 0.000 0.000 1.820
Polar
3z2-r23.641
x2-y2-0.434
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.000 0.000 0.000
y 0.000 0.000 0.000
z 0.000 0.000 0.000


<r2> (average value of r2) Å2
<r2> 11.936
(<r2>)1/2 3.455