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All results from a given calculation for NH2OH (hydroxylamine)

using model chemistry: CCD/TZVP

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/TZVP
 hartrees
Energy at 0K-131.446271
Energy at 298.15K-131.450217
HF Energy-131.039517
Nuclear repulsion energy39.414238
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/TZVP
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' 3906 3703 36.43      
2 A' 3504 3322 1.03      
3 A' 1692 1604 18.66      
4 A' 1432 1358 30.77      
5 A' 1179 1118 131.08      
6 A' 995 944 12.02      
7 A" 3594 3407 0.16      
8 A" 1351 1281 0.08      
9 A" 442 419 201.78      

Unscaled Zero Point Vibrational Energy (zpe) 9047.7 cm-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 8577.3 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/TZVP
ABC
6.46042 0.85649 0.85488

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/TZVP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.010 0.701 0.000
O2 -0.010 -0.734 0.000
H3 -0.948 -0.934 0.000
H4 0.548 0.951 0.810
H5 0.548 0.951 -0.810

Atom - Atom Distances (Å)
  N1 O2 H3 H4 H5
N11.43471.88421.01531.0153
O21.43470.95891.95171.9517
H31.88420.95892.53922.5392
H41.01531.95172.53921.6205
H51.01531.95172.53921.6205

picture of hydroxylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 O2 H3 102.006 O2 N1 H4 104.307
O2 N1 H5 104.307 H4 N1 H5 105.893
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability