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All results from a given calculation for NH3O (Ammonia Oxide)

using model chemistry: CISD/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at CISD/6-31G*
 hartrees
Energy at 0K-131.267434
Energy at 298.15K-131.271667
HF Energy-130.933081
Nuclear repulsion energy39.657109
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 CISD/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 A1 3364 3115 30.16      
2 A1 1605 1486 8.72      
3 A1 965 894 18.79      
4 E 3429 3174 0.16      
4 E 3429 3174 0.16      
5 E 1757 1627 15.06      
5 E 1757 1627 15.06      
6 E 1180 1092 28.57      
6 E 1180 1092 28.57      

Unscaled Zero Point Vibrational Energy (zpe) 9332.9 cm-1
Scaled (by 0.9258) Zero Point Vibrational Energy (zpe) 8640.4 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 CISD/6-31G*
ABC
6.18414 0.88893 0.88893

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -0.545
O2 0.000 0.000 0.829
H3 0.000 0.950 -0.939
H4 0.822 -0.475 -0.939
H5 -0.822 -0.475 -0.939

Atom - Atom Distances (Å)
  N1 O2 H3 H4 H5
N11.37491.02791.02791.0279
O21.37492.00732.00732.0073
H31.02792.00731.64461.6446
H41.02792.00731.64461.6446
H51.02792.00731.64461.6446

picture of Ammonia Oxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 N1 H3 112.520 O2 N1 H4 112.520
O2 N1 H5 112.520 H3 N1 H4 106.258
H3 N1 H5 106.258 H4 N1 H5 106.258
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability