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All results from a given calculation for H2ONH3 (Water Ammonia Dimer)

using model chemistry: MP2_cp_opt/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A'
Energy calculated at MP2_cp_opt/6-31G*
 hartrees
Energy at 0K-132.561853
Energy at 298.15K-132.566212
Nuclear repulsion energy11.894243
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_cp_opt/6-31G*
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' 3872 3652 61.34      
2 A' 3658 3449 5.14      
3 A' 3633 3426 358.25      
4 A' 3504 3305 3.35      
5 A' 1787 1685 72.80      
6 A' 1752 1652 31.33      
7 A' 1212 1143 203.89      
8 A' 454 428 118.98      
9 A' 205 193 44.82      
10 A' 167 158 30.63      
11 A" 3656 3448 5.74      
12 A" 1749 1649 23.03      
13 A" 718 677 207.45      
14 A" 194 183 59.38      
15 A" 9 9 77.67      

Unscaled Zero Point Vibrational Energy (zpe) 13285.4 cm-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 12528.1 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_cp_opt/6-31G*
ABC
4.92165 0.19965 0.19790

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2_cp_opt/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 0.044 0.625 0.000
O2 -0.037 1.602 0.000
N3 -0.037 -1.422 0.000
H4 0.880 1.912 0.000
H5 0.793 -2.012 0.000
H6 -0.584 -1.691 0.815
H7 -0.584 -1.691 -0.815

Atom - Atom Distances (Å)
  H1 O2 N3 H4 H5 H6 H7
H10.97962.04931.53402.74132.53492.5349
O20.97963.02390.96753.70743.43613.4361
N32.04933.02393.45801.01741.01771.0177
H41.53400.96753.45803.92503.97373.9737
H52.74133.70741.01743.92501.63111.6311
H62.53493.43611.01773.97371.63111.6299
H72.53493.43611.01773.97371.63111.6299

picture of Water Ammonia Dimer state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H1 O2 H4 103.971 H1 N3 H5 123.147
H1 N3 H6 106.587 H1 N3 H7 106.587
O2 H1 N3 172.980 H5 N3 H6 106.542
H5 N3 H7 106.542 H6 N3 H7 106.417
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability