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

using model chemistry: QCISD/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at QCISD/6-31G
 hartrees
Energy at 0K-131.141896
Energy at 298.15K-131.146004
HF Energy-130.892203
Nuclear repulsion energy37.376767
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 QCISD/6-31G
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 3357 3235 4.84      
2 A1 1448 1395 28.73      
3 A1 734 708 1.35      
4 E 3454 3328 2.90      
4 E 3454 3328 2.90      
5 E 1750 1686 29.34      
5 E 1750 1686 29.34      
6 E 987 951 44.96      
6 E 987 951 44.96      

Unscaled Zero Point Vibrational Energy (zpe) 8960.1 cm-1
Scaled (by 0.9636) Zero Point Vibrational Energy (zpe) 8634.0 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 QCISD/6-31G
ABC
5.96924 0.75831 0.75831

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-31G

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -0.616
O2 0.000 0.000 0.900
H3 0.000 0.966 -0.962
H4 0.837 -0.483 -0.962
H5 -0.837 -0.483 -0.962

Atom - Atom Distances (Å)
  N1 O2 H3 H4 H5
N11.51611.02641.02641.0264
O21.51612.09762.09762.0976
H31.02642.09761.67401.6740
H41.02642.09761.67401.6740
H51.02642.09761.67401.6740

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 109.677 O2 N1 H4 109.677
O2 N1 H5 109.677 H3 N1 H4 109.265
H3 N1 H5 109.265 H4 N1 H5 109.265
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability