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

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

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A'
Energy calculated at MP3/6-31+G**
 hartrees
Energy at 0K-132.634037
Energy at 298.15K 
HF Energy-132.228349
Nuclear repulsion energy38.617579
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 MP3/6-31+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' 4019 3739 48.40      
2 A' 3812 3547 331.41      
3 A' 3722 3464 2.61      
4 A' 3586 3337 0.91      
5 A' 1755 1633 57.73      
6 A' 1733 1612 33.72      
7 A' 1172 1091 147.15      
8 A' 443 412 108.61      
9 A' 195 181 17.75      
10 A' 167 155 42.08      
11 A" 3722 3464 3.19      
12 A" 1730 1610 18.24      
13 A" 687 639 193.70      
14 A" 155 144 45.03      
15 A" 25i 24i 70.95      

Unscaled Zero Point Vibrational Energy (zpe) 13435.0 cm-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 12501.3 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 MP3/6-31+G**
ABC
4.94864 0.20466 0.20279

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 0.049 0.641 0.000
O2 -0.036 1.603 0.000
N3 -0.036 -1.429 0.000
H4 0.865 1.924 0.000
H5 0.791 -2.010 0.000
H6 -0.580 -1.685 0.813
H7 -0.580 -1.685 -0.813

Atom - Atom Distances (Å)
  H1 O2 N3 H4 H5 H6 H7
H10.96572.07181.52082.75272.54322.5432
O20.96573.03200.95733.70623.43043.4304
N32.07183.03203.47231.01091.01111.0111
H41.52080.95733.47233.93453.97213.9721
H52.75273.70621.01093.93451.62711.6271
H62.54323.43041.01113.97211.62711.6257
H72.54323.43041.01113.97211.62711.6257

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 104.538 H1 N3 H5 122.695
H1 N3 H6 105.972 H1 N3 H7 105.972
O2 H1 N3 172.574 H5 N3 H6 107.162
H5 N3 H7 107.162 H6 N3 H7 107.011
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability