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All results from a given calculation for NH2OH (hydroxylamine)

using model chemistry: CCSD/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CCSD/6-31G*
 hartrees
Energy at 0K-131.342883
Energy at 298.15K 
HF Energy-130.976065
Nuclear repulsion energy39.042980
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 CCSD/6-31G*
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' 3771 3561 27.59      
2 A' 3438 3246 2.14      
3 A' 1728 1632 20.95      
4 A' 1463 1381 21.74      
5 A' 1216 1148 154.80      
6 A' 963 909 9.36      
7 A" 3532 3336 1.13      
8 A" 1358 1282 0.00      
9 A" 413 390 205.88      

Unscaled Zero Point Vibrational Energy (zpe) 8940.3 cm-1
Scaled (by 0.9443) Zero Point Vibrational Energy (zpe) 8442.3 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 CCSD/6-31G*
ABC
6.28875 0.84113 0.84023

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.012 0.711 0.000
O2 -0.012 -0.740 0.000
H3 -0.962 -0.938 0.000
H4 0.567 0.940 0.812
H5 0.567 0.940 -0.812

Atom - Atom Distances (Å)
  N1 O2 H3 H4 H5
N11.45101.90341.02331.0233
O21.45100.97111.95371.9537
H31.90340.97112.55462.5546
H41.02331.95372.55461.6243
H51.02331.95372.55461.6243

picture of hydroxylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 O2 H3 101.764 O2 N1 H4 102.934
O2 N1 H5 102.934 H4 N1 H5 105.055
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability