return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for NH2OH (hydroxylamine)

using model chemistry: MP2/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/6-31G(2df,p)
 hartrees
Energy at 0K-131.430380
Energy at 298.15K 
HF Energy-130.998480
Nuclear repulsion energy39.359683
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 MP2/6-31G(2df,p)
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' 3882 3667 45.35 48.07 0.29 0.45
2 A' 3507 3313 0.92 85.39 0.12 0.21
3 A' 1693 1599 17.33 7.88 0.55 0.71
4 A' 1436 1357 24.46 3.03 0.74 0.85
5 A' 1191 1125 145.76 1.60 0.74 0.85
6 A' 967 913 9.97 9.62 0.16 0.27
7 A" 3605 3405 1.29 47.26 0.75 0.86
8 A" 1356 1280 0.00 6.09 0.75 0.86
9 A" 397 375 170.15 2.86 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 9017.1 cm-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 8516.6 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 MP2/6-31G(2df,p)
ABC
6.39487 0.85461 0.85376

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.012 0.704 0.000
O2 -0.012 -0.735 0.000
H3 -0.953 -0.923 0.000
H4 0.563 0.939 0.806
H5 0.563 0.939 -0.806

Atom - Atom Distances (Å)
  N1 O2 H3 H4 H5
N11.43891.87921.01721.0172
O21.43890.95991.94461.9446
H31.87920.95992.53242.5324
H41.01721.94462.53241.6113
H51.01721.94462.53241.6113

picture of hydroxylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 O2 H3 101.265 O2 N1 H4 103.359
O2 N1 H5 103.359 H4 N1 H5 104.751
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability