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All results from a given calculation for H2O (Water)

using model chemistry: MP3=FULL/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP3=FULL/6-31+G**
 hartrees
Energy at 0K-76.240098
Energy at 298.15K-76.241195
HF Energy-76.030690
Nuclear repulsion energy9.178578
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 MP3=FULL/6-31+G**
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 3938 3669 8.30      
2 A1 1656 1542 92.41      
3 B2 4060 3782 55.59      

Unscaled Zero Point Vibrational Energy (zpe) 4826.9 cm-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 4496.8 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 MP3=FULL/6-31+G**
ABC
28.06624 14.33454 9.48843

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31+G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.116
H2 0.000 0.764 -0.463
H3 0.000 -0.764 -0.463

Atom - Atom Distances (Å)
  O1 H2 H3
O10.95860.9586
H20.95861.5277
H30.95861.5277

picture of Water state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 O1 H3 105.650
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability