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All results from a given calculation for H2O (Water)

using model chemistry: MP4/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP4/STO-3G
 hartrees
Energy at 0K-75.021219
Energy at 298.15K-75.022318
HF Energy-74.962909
Nuclear repulsion energy8.597055
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 MP4/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 A1 3617 3617        
2 A1 2047 2047        
3 B2 3855 3855        

Unscaled Zero Point Vibrational Energy (zpe) 4759.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4759.8 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 MP4/STO-3G
ABC
20.26920 14.22102 8.35740

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/STO-3G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.136
H2 0.000 0.767 -0.545
H3 0.000 -0.767 -0.545

Atom - Atom Distances (Å)
  O1 H2 H3
O11.02601.0260
H21.02601.5338
H31.02601.5338

picture of Water state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 O1 H3 96.737
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability