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All results from a given calculation for H2OO (water oxide)

using model chemistry: TPSSh/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at TPSSh/STO-3G
 hartrees
Energy at 0K-149.359113
Energy at 298.15K 
HF Energy-149.359113
Nuclear repulsion energy35.416776
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 TPSSh/STO-3G
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 2682 2682 741.22 195.23 0.10 0.18
2 A' 1698 1698 39.75 22.32 0.60 0.75
3 A' 1194 1194 36.86 14.11 0.70 0.83
4 A' 800 800 109.90 8.31 0.15 0.26
5 A" 2482 2482 427.73 228.28 0.75 0.86
6 A" 975 975 122.46 67.51 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 4915.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4915.7 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 TPSSh/STO-3G
ABC
8.86332 0.84226 0.81215

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.066 -0.598 0.000
O2 0.066 0.853 0.000
H3 -0.528 -1.020 0.810
H4 -0.528 -1.020 -0.810

Atom - Atom Distances (Å)
  O1 O2 H3 H4
O11.45161.08911.0891
O21.45162.12512.1251
H31.08912.12511.6198
H41.08912.12511.6198

picture of water oxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 O1 H3 112.757 O2 O1 H4 112.757
H3 O1 H4 96.084
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.070      
2 O -0.295      
3 H 0.183      
4 H 0.183      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.478 -3.041 0.000 3.381
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.468 0.686 0.000
y 0.686 2.028 0.000
z 0.000 0.000 1.207


<r2> (average value of r2) Å2
<r2> 18.603
(<r2>)1/2 4.313