return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for H2OH2O (water dimer)

using model chemistry: MP2_cp/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2_cp/6-31+G**
 hartrees
Energy at 0K-152.473829
Energy at 298.15K-152.467063
Nuclear repulsion energy 
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 MP2/6-31+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 A' 3979 3742 124.80      
2 A' 3862 3632 14.26      
3 A' 3788 3563 260.30      
4 A' 1658 1560 64.65      
5 A' 1637 1540 109.87      
6 A' 372 350 128.14      
7 A' 202 190 171.71      
8 A' 171 161 131.48      
9 A" 4001 3763 95.84      
10 A" 676 636 192.86      
11 A" 178 168 67.80      
12 A" 144 135 143.04      

Unscaled Zero Point Vibrational Energy (zpe) 10333.7 cm-1
Scaled (by 0.9406) Zero Point Vibrational Energy (zpe) 9719.9 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 MP2/6-31+G**
ABC
7.49623 0.21229 0.21194

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 0.090 0.582 0.000
O2 0.002 1.546 0.000
O3 0.002 -1.430 0.000
H4 0.898 1.897 0.000
H5 -0.507 -1.706 0.771
H6 -0.507 -1.706 -0.771

Atom - Atom Distances (Å)
  H1 O2 O3 H4 H5 H6
H10.96812.01361.54312.48732.4873
O20.96812.97570.96243.38093.3809
O32.01362.97573.44500.96440.9644
H41.54310.96243.44503.94333.9433
H52.48733.38090.96443.94331.5421
H62.48733.38090.96443.94331.5421

picture of water dimer state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability