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All results from a given calculation for NH2OH (hydroxylamine)

using model chemistry: MP2/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 MP2/cc-pVDZ
 hartrees
Energy at 0K-131.363520
Energy at 298.15K 
HF Energy-130.995702
Nuclear repulsion energy39.175021
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-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' 3855 3672 45.49 52.35 0.31 0.48
2 A' 3467 3302 1.54 100.42 0.12 0.21
3 A' 1674 1594 13.60 8.63 0.57 0.73
4 A' 1424 1356 21.85 3.76 0.74 0.85
5 A' 1184 1128 128.61 1.51 0.72 0.84
6 A' 948 903 8.69 10.61 0.17 0.29
7 A" 3561 3392 0.02 58.93 0.75 0.86
8 A" 1345 1281 0.06 6.99 0.75 0.86
9 A" 378 360 178.07 4.34 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8917.1 cm-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 8493.5 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 MP2/cc-pVDZ
ABC
6.28493 0.84974 0.84705

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/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 -0.962 -0.919 0.000
H4 0.578 0.937 0.806
H5 0.578 0.937 -0.806

Atom - Atom Distances (Å)
  N1 O2 H3 H4 H5
N11.44431.88261.02581.0258
O21.44430.96601.95061.9506
H31.88260.96602.54332.5433
H41.02581.95062.54331.6121
H51.02581.95062.54331.6121

picture of hydroxylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 O2 H3 100.841 O2 N1 H4 103.001
O2 N1 H5 103.001 H4 N1 H5 103.587
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability