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All results from a given calculation for NH2OH (hydroxylamine)

using model chemistry: CCD/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CCD/6-311G**
 hartrees
Energy at 0K-131.431590
Energy at 298.15K-131.435533
HF Energy-131.026240
Nuclear repulsion energy39.528788
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 CCD/6-311G**
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' 3948 3770 37.39      
2 A' 3503 3346 1.37      
3 A' 1697 1621 15.36      
4 A' 1454 1389 30.74      
5 A' 1193 1139 129.06      
6 A' 1015 969 10.46      
7 A" 3583 3423 0.10      
8 A" 1363 1302 0.10      
9 A" 432 412 190.47      

Unscaled Zero Point Vibrational Energy (zpe) 9094.1 cm-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 8685.8 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 CCD/6-311G**
ABC
6.45901 0.86296 0.86206

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.011 0.698 0.000
O2 -0.011 -0.731 0.000
H3 -0.946 -0.928 0.000
H4 0.555 0.947 0.808
H5 0.555 0.947 -0.808

Atom - Atom Distances (Å)
  N1 O2 H3 H4 H5
N11.42871.87541.01711.0171
O21.42870.95541.94601.9460
H31.87540.95542.53362.5336
H41.01711.94602.53361.6155
H51.01711.94602.53361.6155

picture of hydroxylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 O2 H3 101.911 O2 N1 H4 104.171
O2 N1 H5 104.171 H4 N1 H5 105.160
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability