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All results from a given calculation for NH2OH (hydroxylamine)

using model chemistry: MP2/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/6-31+G**
 hartrees
Energy at 0K-131.369558
Energy at 298.15K 
HF Energy-130.996841
Nuclear repulsion energy39.096325
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 MP2/6-31+G**
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' 3874 3644 52.71 45.88 0.26 0.41
2 A' 3532 3322 0.97 93.80 0.10 0.19
3 A' 1697 1596 26.63 5.50 0.74 0.85
4 A' 1406 1322 25.89 2.90 0.36 0.53
5 A' 1169 1099 143.66 1.39 0.18 0.31
6 A' 939 883 12.38 14.10 0.22 0.36
7 A" 3642 3426 4.85 51.57 0.75 0.86
8 A" 1338 1258 0.02 5.73 0.75 0.86
9 A" 452 425 216.06 0.21 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 9024.2 cm-1
Scaled (by 0.9406) Zero Point Vibrational Energy (zpe) 8488.2 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 MP2/6-31+G**
ABC
6.37004 0.84022 0.83934

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.010 0.711 0.000
O2 -0.010 -0.741 0.000
H3 -0.955 -0.940 0.000
H4 0.553 0.946 0.813
H5 0.553 0.946 -0.813

Atom - Atom Distances (Å)
  N1 O2 H3 H4 H5
N11.45181.90191.01701.0170
O21.45180.96601.95591.9559
H31.90190.96602.54822.5482
H41.01701.95592.54821.6269
H51.01701.95592.54821.6269

picture of hydroxylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 O2 H3 101.864 O2 N1 H4 103.380
O2 N1 H5 103.380 H4 N1 H5 106.225
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability