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All results from a given calculation for NH2OH (hydroxylamine)

using model chemistry: B2PLYP=FULL/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-131.596452
Energy at 298.15K 
HF Energy-131.475212
Nuclear repulsion energy39.166047
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/cc-pVDZ
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' 3810 3652 38.91 58.51 0.31 0.47
2 A' 3434 3292 2.10 109.05 0.12 0.21
3 A' 1671 1602 12.61 9.15 0.57 0.72
4 A' 1414 1356 21.99 3.83 0.73 0.85
5 A' 1172 1123 122.79 1.83 0.74 0.85
6 A' 935 896 10.02 12.97 0.19 0.32
7 A" 3516 3370 0.42 64.48 0.75 0.86
8 A" 1337 1282 0.04 7.49 0.75 0.86
9 A" 381 365 172.57 4.56 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8835.2 cm-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 8468.5 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/cc-pVDZ
ABC
6.31173 0.84809 0.84612

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.013 0.707 0.000
O2 -0.013 -0.738 0.000
H3 -0.959 -0.929 0.000
H4 0.574 0.941 0.807
H5 0.574 0.941 -0.807

Atom - Atom Distances (Å)
  N1 O2 H3 H4 H5
N11.44451.89051.02461.0246
O21.44450.96611.95251.9525
H31.89050.96612.54952.5495
H41.02461.95252.54951.6137
H51.02461.95252.54951.6137

picture of hydroxylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 O2 H3 101.447 O2 N1 H4 103.193
O2 N1 H5 103.193 H4 N1 H5 103.898
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability