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

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

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at MP3=FULL/6-31+G**
 hartrees
Energy at 0K-131.344696
Energy at 298.15K-131.348932
HF Energy-130.958009
Nuclear repulsion energy39.608474
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=FULL/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 A1 3433 3199 17.95      
2 A1 1572 1464 8.52      
3 A1 994 926 17.28      
4 E 3517 3277 6.82      
4 E 3517 3277 6.82      
5 E 1722 1604 16.81      
5 E 1722 1604 16.81      
6 E 1164 1084 24.22      
6 E 1164 1084 24.22      

Unscaled Zero Point Vibrational Energy (zpe) 9402.2 cm-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 8759.1 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 MP3=FULL/6-31+G**
ABC
6.20670 0.88324 0.88324

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -0.546
O2 0.000 0.000 0.829
H3 0.000 0.946 -0.935
H4 0.819 -0.473 -0.935
H5 -0.819 -0.473 -0.935

Atom - Atom Distances (Å)
  N1 O2 H3 H4 H5
N11.37481.02301.02301.0230
O21.37482.00142.00142.0014
H31.02302.00141.63891.6389
H41.02302.00141.63891.6389
H51.02302.00141.63891.6389

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 112.336 O2 N1 H4 112.336
O2 N1 H5 112.336 H3 N1 H4 106.460
H3 N1 H5 106.460 H4 N1 H5 106.460
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability