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All results from a given calculation for NH2OH (hydroxylamine)

using model chemistry: B2PLYP=FULL/Def2TZVPP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at B2PLYP=FULL/Def2TZVPP
 hartrees
Energy at 0K-131.694282
Energy at 298.15K 
HF Energy-131.532760
Nuclear repulsion energy39.301376
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 B2PLYP=FULL/Def2TZVPP
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 3847 3847 42.96 56.25 0.25 0.40
2 A' 3475 3475 1.18 107.07 0.09 0.17
3 A' 1676 1676 15.98 6.29 0.56 0.72
4 A' 1407 1407 26.40 2.10 0.64 0.78
5 A' 1156 1156 132.48 1.18 0.60 0.75
6 A' 933 933 12.13 13.99 0.20 0.33
7 A" 3559 3559 1.56 52.90 0.75 0.86
8 A" 1336 1336 0.04 4.96 0.75 0.86
9 A" 418 418 176.52 1.91 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8903.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8903.4 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 B2PLYP=FULL/Def2TZVPP
ABC
6.45716 0.84916 0.84800

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/Def2TZVPP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.010 0.706 0.000
O2 -0.010 -0.737 0.000
H3 -0.948 -0.941 0.000
H4 0.551 0.949 0.809
H5 0.551 0.949 -0.809

Atom - Atom Distances (Å)
  N1 O2 H3 H4 H5
N11.44241.89441.01391.0139
O21.44240.95931.95191.9519
H31.89440.95932.54332.5433
H41.01391.95192.54331.6178
H51.01391.95192.54331.6178

picture of hydroxylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 O2 H3 102.265 O2 N1 H4 103.872
O2 N1 H5 103.872 H4 N1 H5 105.843
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability