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

using model chemistry: CISD/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 CISD/3-21G*
 hartrees
Energy at 0K-130.435471
Energy at 298.15K-130.439584
HF Energy-130.214079
Nuclear repulsion energy37.194773
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/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 3364 3143 0.82      
2 A1 1419 1326 37.94      
3 A1 800 748 3.24      
4 E 3441 3215 3.07      
4 E 3441 3215 3.07      
5 E 1787 1670 22.54      
5 E 1787 1670 22.54      
6 E 943 881 46.06      
6 E 943 881 46.06      

Unscaled Zero Point Vibrational Energy (zpe) 8962.6 cm-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 8374.6 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/3-21G*
ABC
5.99793 0.74720 0.74720

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -0.621
O2 0.000 0.000 0.907
H3 0.000 0.964 -0.971
H4 0.835 -0.482 -0.971
H5 -0.835 -0.482 -0.971

Atom - Atom Distances (Å)
  N1 O2 H3 H4 H5
N11.52771.02601.02601.0260
O21.52772.11142.11142.1114
H31.02602.11141.67001.6700
H41.02602.11141.67001.6700
H51.02602.11141.67001.6700

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 109.989 O2 N1 H4 109.989
O2 N1 H5 109.989 H3 N1 H4 108.948
H3 N1 H5 108.948 H4 N1 H5 108.948
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability