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: B3LYP/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at B3LYP/6-311G**
 hartrees
Energy at 0K-152.907077
Energy at 298.15K 
HF Energy-152.907077
Counterpoise corrected energy 
CP Energy at 298.15K 
Counterpoise optimized geometry corrected energy 
CP opt. Energy at 298.15K 
Nuclear repulsion energy36.836414
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 B3LYP/6-311G**
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' 3877 3748 44.95      
2 A' 3803 3677 12.00      
3 A' 3702 3579 264.47      
4 A' 1662 1607 47.63      
5 A' 1634 1580 69.44      
6 A' 410 397 45.70      
7 A' 204 197 52.07      
8 A' 131 127 333.65      
9 A" 3900 3770 52.40      
10 A" 666 644 132.66      
11 A" 176 170 163.33      
12 A" 20i 19i 41.77      

Unscaled Zero Point Vibrational Energy (zpe) 10072.9 cm-1
Scaled (by 0.9668) Zero Point Vibrational Energy (zpe) 9738.5 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 B3LYP/6-311G**
ABC
6.80696 0.22016 0.21978

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 0.142 0.528 0.000
O2 0.006 1.488 0.000
O3 0.006 -1.398 0.000
H4 0.896 1.849 0.000
H5 -0.564 -1.547 0.762
H6 -0.564 -1.547 -0.762

Atom - Atom Distances (Å)
  H1 O2 O3 H4 H5 H6
H10.96961.93131.52112.32132.3213
O20.96962.88630.96123.18123.1812
O31.93132.88633.36750.96320.9632
H41.52110.96123.36753.77523.7752
H52.32133.18120.96323.77521.5243
H62.32133.18120.96323.77521.5243

picture of water dimer state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H1 O2 H4 103.969 H1 O3 H5 101.324
H1 O3 H6 101.324 O2 H1 O3 167.835
H5 O3 H6 104.602
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 H 0.232      
2 O -0.523      
3 O -0.468      
4 H 0.231      
5 H 0.264      
6 H 0.264      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.286 -2.220 0.000 2.239
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -11.023 6.501 0.000
y 6.501 -13.554 0.000
z 0.000 0.000 -11.485
Traceless
 xyz
x 1.497 6.501 0.000
y 6.501 -2.301 0.000
z 0.000 0.000 0.804
Polar
3z2-r21.608
x2-y22.532
xy6.501
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.789 0.340 0.000
y 0.340 2.225 0.000
z 0.000 0.000 1.712


<r2> (average value of r2) Å2
<r2> 51.974
(<r2>)1/2 7.209