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All results from a given calculation for HBS (hydrogen boron sulfide)

using model chemistry: B2PLYP/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 1Σ
Energy calculated at B2PLYP/3-21G
 hartrees
Energy at 0K-421.335969
Energy at 298.15K 
HF Energy-421.293353
Nuclear repulsion energy31.242755
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/3-21G
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Σ 2917 2917 11.44 50.62 0.18 0.30
2 Σ 1141 1141 25.37 44.29 0.27 0.42
3 Π 696 696 0.01 5.74 0.75 0.86
3 Π 696 696 0.01 5.74 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 2725.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2725.0 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 B2PLYP/3-21G
B
0.61580

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/3-21G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -1.133
H2 0.000 0.000 -2.301
S3 0.000 0.000 0.498

Atom - Atom Distances (Å)
  B1 H2 S3
B11.16781.6312
H21.16782.7990
S31.63122.7990

picture of hydrogen boron sulfide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 B1 S3 180.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B -0.046      
2 H 0.047      
3 S -0.001      


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 -1.574 1.574
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -19.987 0.000 0.000
y 0.000 -19.987 0.000
z 0.000 0.000 -17.953
Traceless
 xyz
x -1.017 0.000 0.000
y 0.000 -1.017 0.000
z 0.000 0.000 2.034
Polar
3z2-r24.068
x2-y20.000
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.852 0.000 0.000
y 0.000 1.852 0.000
z 0.000 0.000 6.250


<r2> (average value of r2) Å2
<r2> 27.738
(<r2>)1/2 5.267