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: CCSD=FULL/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at CCSD=FULL/cc-pVDZ
 hartrees
Energy at 0K-131.335437
Energy at 298.15K-131.339660
HF Energy-130.949150
Nuclear repulsion energy39.731063
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 CCSD=FULL/cc-pVDZ
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 3241 3241 79.60      
2 A1 1549 1549 0.71      
3 A1 930 930 40.51      
4 E 3275 3275 6.58      
4 E 3275 3275 6.58      
5 E 1666 1666 6.63      
5 E 1666 1666 6.63      
6 E 1163 1163 20.74      
6 E 1163 1163 20.74      

Unscaled Zero Point Vibrational Energy (zpe) 8964.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8964.4 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 CCSD=FULL/cc-pVDZ
ABC
6.18870 0.89666 0.89666

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -0.534
O2 0.000 0.000 0.826
H3 0.000 0.949 -0.957
H4 0.822 -0.475 -0.957
H5 -0.822 -0.475 -0.957

Atom - Atom Distances (Å)
  N1 O2 H3 H4 H5
N11.36041.03911.03911.0391
O21.36042.02002.02002.0200
H31.03912.02001.64401.6440
H41.03912.02001.64401.6440
H51.03912.02001.64401.6440

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 114.007 O2 N1 H4 114.007
O2 N1 H5 114.007 H3 N1 H4 104.578
H3 N1 H5 104.578 H4 N1 H5 104.578
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability