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All results from a given calculation for NH2OH (hydroxylamine)

using model chemistry: MP4/aug-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 MP4/aug-cc-pVDZ
 hartrees
Energy at 0K-131.436985
Energy at 298.15K-131.440860
HF Energy-131.011068
Nuclear repulsion energy38.792606
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 MP4/6-31G*
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' 3751 3664        
2 A' 3414 3335        
3 A' 1714 1675        
4 A' 1449 1416        
5 A' 1208 1180        
6 A' 923 901        
7 A" 3513 3432        
8 A" 1341 1310        
9 A" 403 393        

Unscaled Zero Point Vibrational Energy (zpe) 8857.5 cm-1
Scaled (by 0.9769) Zero Point Vibrational Energy (zpe) 8652.9 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 MP4/aug-cc-pVDZ
ABC
6.25798 0.82687 0.82608

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/aug-cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.012 0.718 0.000
O2 -0.012 -0.747 0.000
H3 -0.960 -0.942 0.000
H4 0.571 0.946 0.814
H5 0.571 0.946 -0.814

Atom - Atom Distances (Å)
  N1 O2 H3 H4 H5
N11.46521.91151.02721.0272
O21.46520.96781.96681.9668
H31.91150.96782.56312.5631
H41.02721.96682.56311.6290
H51.02721.96682.56311.6290

picture of hydroxylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 O2 H3 101.606 O2 N1 H4 102.790
O2 N1 H5 102.790 H4 N1 H5 104.918
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability