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All results from a given calculation for NH2OH (hydroxylamine)

using model chemistry: MP2=FULL/daug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2=FULL/daug-cc-pVTZ
 hartrees
Energy at 0K-131.556142
Energy at 298.15K 
HF Energy-131.045585
Nuclear repulsion energy39.430886
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 MP2=FULL/daug-cc-pVTZ
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' 3857 3857 52.45 58.51 0.16 0.27
2 A' 3516 3516 0.81 118.00 0.06 0.11
3 A' 1668 1668 15.94 3.72 0.53 0.69
4 A' 1399 1399 25.99 3.34 0.13 0.22
5 A' 1145 1145 126.44 1.93 0.07 0.13
6 A' 941 941 12.43 9.50 0.21 0.34
7 A" 3592 3592 7.92 43.34 0.75 0.86
8 A" 1334 1334 0.17 1.59 0.75 0.86
9 A" 416 416 167.65 0.14 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8933.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8933.8 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 MP2=FULL/daug-cc-pVTZ
ABC
6.46589 0.85652 0.85531

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/daug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.010 0.702 0.000
O2 -0.010 -0.734 0.000
H3 -0.949 -0.932 0.000
H4 0.548 0.946 0.808
H5 0.548 0.946 -0.808

Atom - Atom Distances (Å)
  N1 O2 H3 H4 H5
N11.43581.88451.01211.0121
O21.43580.95981.94601.9460
H31.88450.95982.53412.5341
H41.01211.94602.53411.6169
H51.01211.94602.53411.6169

picture of hydroxylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 O2 H3 101.906 O2 N1 H4 103.959
O2 N1 H5 103.959 H4 N1 H5 106.024
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability