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All results from a given calculation for NH2OH (hydroxylamine)

using model chemistry: MP2=FULL/6-311+G(3df,2p)

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/6-311+G(3df,2p)
 hartrees
Energy at 0K-131.550876
Energy at 298.15K 
HF Energy-131.041279
Nuclear repulsion energy39.515848
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/6-311+G(3df,2p)
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 3659 56.51 48.36 0.21 0.35
2 A' 3520 3318 0.69 97.57 0.08 0.15
3 A' 1682 1586 17.11 3.20 0.62 0.76
4 A' 1410 1329 29.37 2.81 0.22 0.36
5 A' 1161 1094 129.77 1.81 0.10 0.18
6 A' 962 907 12.81 10.49 0.21 0.35
7 A" 3614 3407 8.13 43.68 0.75 0.86
8 A" 1350 1273 0.11 2.95 0.75 0.86
9 A" 434 409 173.70 0.16 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 9007.3 cm-1
Scaled (by 0.9427) Zero Point Vibrational Energy (zpe) 8491.2 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/6-311+G(3df,2p)
ABC
6.48659 0.86170 0.86001

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-311+G(3df,2p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.010 0.699 0.000
O2 -0.010 -0.731 0.000
H3 -0.946 -0.937 0.000
H4 0.547 0.948 0.809
H5 0.547 0.948 -0.809

Atom - Atom Distances (Å)
  N1 O2 H3 H4 H5
N11.42991.88511.01291.0129
O21.42990.95911.94491.9449
H31.88510.95912.53712.5371
H41.01291.94492.53711.6177
H51.01291.94492.53711.6177

picture of hydroxylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 O2 H3 102.405 O2 N1 H4 104.236
O2 N1 H5 104.236 H4 N1 H5 105.979
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability