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

using model chemistry: QCISD/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 QCISD/3-21G
 hartrees
Energy at 0K-130.451333
Energy at 298.15K-130.455439
HF Energy-130.213301
Nuclear repulsion energy37.117925
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/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 3258 3157 8.06      
2 A1 1407 1364 18.03      
3 A1 784 760 0.11      
4 E 3322 3220 0.01      
4 E 3322 3220 0.01      
5 E 1760 1706 17.56      
5 E 1760 1706 17.56      
6 E 934 906 50.26      
6 E 934 906 50.26      

Unscaled Zero Point Vibrational Energy (zpe) 8740.5 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 8471.3 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/3-21G
ABC
5.95955 0.74617 0.74617

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -0.618
O2 0.000 0.000 0.908
H3 0.000 0.967 -0.980
H4 0.838 -0.484 -0.980
H5 -0.838 -0.484 -0.980

Atom - Atom Distances (Å)
  N1 O2 H3 H4 H5
N11.52591.03261.03261.0326
O21.52592.12092.12092.1209
H31.03262.12091.67531.6753
H41.03262.12091.67531.6753
H51.03262.12091.67531.6753

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 110.499 O2 N1 H4 110.499
O2 N1 H5 110.499 H3 N1 H4 108.424
H3 N1 H5 108.424 H4 N1 H5 108.424
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability