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All results from a given calculation for NH2OH (hydroxylamine)

using model chemistry: MP2/cc-pVQZ

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/cc-pVQZ
 hartrees
Energy at 0K-131.554342
Energy at 298.15K 
HF Energy-131.052591
Nuclear repulsion energy39.424146
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/cc-pVQZ
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' 3868 3668 53.08 48.80 0.22 0.37
2 A' 3499 3319 0.52 100.46 0.08 0.15
3 A' 1672 1586 16.66 5.04 0.50 0.67
4 A' 1408 1335 25.82 2.06 0.48 0.65
5 A' 1161 1101 135.42 0.78 0.59 0.74
6 A' 952 903 11.36 11.41 0.16 0.28
7 A" 3595 3410 5.74 44.08 0.75 0.86
8 A" 1342 1272 0.09 3.25 0.75 0.86
9 A" 415 394 171.79 1.54 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8955.8 cm-1
Scaled (by 0.9484) Zero Point Vibrational Energy (zpe) 8493.7 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/cc-pVQZ
ABC
6.45504 0.85596 0.85543

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/cc-pVQZ

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 -0.930 0.000
H4 0.553 0.943 0.807
H5 0.553 0.943 -0.807

Atom - Atom Distances (Å)
  N1 O2 H3 H4 H5
N11.43661.88271.01301.0130
O21.43660.95871.94471.9447
H31.88270.95872.53252.5325
H41.01301.94472.53251.6135
H51.01301.94472.53251.6135

picture of hydroxylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 O2 H3 101.762 O2 N1 H4 103.747
O2 N1 H5 103.747 H4 N1 H5 105.576
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability