return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: MP2=FULL/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at MP2=FULL/cc-pVTZ
 hartrees
Energy at 0K-131.490769
Energy at 298.15K-131.495017
HF Energy-130.999876
Nuclear repulsion energy40.197377
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=FULL/cc-pVTZ
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 3309 3141 63.20      
2 A1 1546 1468 6.79      
3 A1 1040 988 63.76      
4 E 3368 3198 0.68      
4 E 3368 3198 0.68      
5 E 1682 1597 13.20      
5 E 1682 1597 13.20      
6 E 1178 1118 17.57      
6 E 1178 1118 17.57      

Unscaled Zero Point Vibrational Energy (zpe) 9175.2 cm-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 8710.9 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=FULL/cc-pVTZ
ABC
6.26165 0.91906 0.91906

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/cc-pVTZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -0.532
O2 0.000 0.000 0.815
H3 0.000 0.944 -0.933
H4 0.817 -0.472 -0.933
H5 -0.817 -0.472 -0.933

Atom - Atom Distances (Å)
  N1 O2 H3 H4 H5
N11.34751.02511.02511.0251
O21.34751.98641.98641.9864
H31.02511.98641.63441.6344
H41.02511.98641.63441.6344
H51.02511.98641.63441.6344

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 112.995 O2 N1 H4 112.995
O2 N1 H5 112.995 H3 N1 H4 105.729
H3 N1 H5 105.729 H4 N1 H5 105.729
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability