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All results from a given calculation for NH2OH (hydroxylamine)

using model chemistry: CCSD=FULL/Def2TZVPP

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=FULL/Def2TZVPP
 hartrees
Energy at 0K-131.565766
Energy at 298.15K 
HF Energy-131.049051
Nuclear repulsion energy39.517813
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=FULL/Def2TZVPP
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' 3898 3898 42.43      
2 A' 3496 3496 0.94      
3 A' 1701 1701 15.54      
4 A' 1437 1437 27.60      
5 A' 1178 1178 129.88      
6 A' 983 983 11.15      
7 A" 3577 3577 1.32      
8 A" 1360 1360 0.17      
9 A" 427 427 177.01      

Unscaled Zero Point Vibrational Energy (zpe) 9028.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9028.8 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 CCSD=FULL/Def2TZVPP
ABC
6.49894 0.86042 0.85937

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/Def2TZVPP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.011 0.700 0.000
O2 -0.011 -0.732 0.000
H3 -0.944 -0.936 0.000
H4 0.551 0.945 0.806
H5 0.551 0.945 -0.806

Atom - Atom Distances (Å)
  N1 O2 H3 H4 H5
N11.43161.88331.01221.0122
O21.43160.95571.94331.9433
H31.88330.95572.53422.5342
H41.01221.94332.53421.6117
H51.01221.94332.53421.6117

picture of hydroxylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 O2 H3 102.324 O2 N1 H4 104.020
O2 N1 H5 104.020 H4 N1 H5 105.517
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability