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

using model chemistry: MP4/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at MP4/3-21G
 hartrees
Energy at 0K-130.453148
Energy at 298.15K-130.457256
HF Energy-130.213447
Nuclear repulsion energy37.124233
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 MP4/3-21G
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 3273 3175        
2 A1 1400 1358        
3 A1 790 767        
4 E 3357 3256        
4 E 3357 3255        
5 E 1764 1711        
5 E 1764 1710        
6 E 937 909        
6 E 937 909        

Unscaled Zero Point Vibrational Energy (zpe) 8789.1 cm-1
Scaled (by 0.9698) Zero Point Vibrational Energy (zpe) 8523.7 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 MP4/3-21G
ABC
5.95373 0.74628 0.74628

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/3-21G

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -0.619
O2 0.000 0.000 0.908
H3 0.000 0.968 -0.977
H4 0.838 -0.484 -0.977
H5 -0.838 -0.484 -0.977

Atom - Atom Distances (Å)
  N1 O2 H3 H4 H5
N11.52651.03191.03191.0319
O21.52652.11872.11872.1187
H31.03192.11871.67611.6761
H41.03192.11871.67611.6761
H51.03192.11871.67611.6761

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 110.312 O2 N1 H4 110.312
O2 N1 H5 110.312 H3 N1 H4 108.618
H3 N1 H5 108.618 H4 N1 H5 108.618
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability