National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
NIST Standard Reference Database 101
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III.D.1.a.

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

using model chemistry: B3PW91/TZVP

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at B3PW91/TZVP
 hartrees
Energy at 0K-131.680920
Energy at 298.15K 
HF Energy-131.680920
Nuclear repulsion energy40.009411
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 B3PW91/TZVP
Mode Number Symmetry Frequency (cm-1) Scaled Frequency (cm-1) IR Intensities (km mol-1)
1 A1 3191 3077 125.11
2 A1 1586 1530 0.48
3 A1 972 937 86.59
4 E 3189 3075 12.30
4 E 3189 3075 12.30
5 E 1620 1562 5.39
5 E 1620 1562 5.39
6 E 1182 1140 36.04
6 E 1182 1140 36.04

Unscaled Zero Point Vibrational Energy (zpe) 8865.3 cm-1
Scaled (by 0.9643) Zero Point Vibrational Energy (zpe) 8548.8 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 B3PW91/TZVP
ABC
6.20195 0.91210 0.91210

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/TZVP

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -0.530
O2 0.000 0.000 0.819
H3 0.000 0.948 -0.946
H4 0.821 -0.474 -0.946
H5 -0.821 -0.474 -0.946

Atom - Atom Distances (Å)

  N1 O2 H3 H4 H5
N11.34891.03531.03531.0353
O21.34892.00332.00332.0033
H31.03532.00331.64231.6423
H41.03532.00331.64231.6423
H51.03532.00331.64231.6423

picture of Ammonia Oxide
More geometry information

Calculated Bond Angles

atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 N1 H3 113.681 O2 N1 H4 113.681
O2 N1 H5 113.681 H3 N1 H4 104.953
H3 N1 H5 104.953 H4 N1 H5 104.953
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Charges from optimized geometry at B3PW91/TZVP Charges (e)

Number Element Mulliken CHELPG AIM ESP
1 N -0.091      
2 O -0.571      
3 H 0.221      
4 H 0.221      
5 H 0.221      

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

  x y z Total
  0.000 0.000 -5.461 5.461
CHELPG        
AIM        

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
 xyz
x -11.545 0.000 0.000
y 0.000 -11.545 0.000
z 0.000 0.000 -12.881
Traceless
 xyz
x 0.668 0.000 0.000
y 0.000 0.668 0.000
z 0.000 0.000 -1.335
Polar
3z2-r2-2.671
x2-y20.000
xy0.000
xz0.000
yz0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.

  x y z
x 1.848 0.000 0.000
y 0.000 1.848 0.000
z 0.000 0.000 3.275

<r2> (averge value of r2) Å2

<r2> 20.200
(<r2>)1/2 4.494