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All results from a given calculation for NH2OH (hydroxylamine)

using model chemistry: CISD/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CISD/6-31+G**
 hartrees
Energy at 0K-131.354929
Energy at 298.15K-131.358892
HF Energy-130.998454
Nuclear repulsion energy39.495249
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 CISD/6-31+G**
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' 3994 3682 53.30      
2 A' 3608 3326 0.82      
3 A' 1743 1607 24.31      
4 A' 1451 1337 29.04      
5 A' 1195 1102 146.06      
6 A' 1011 932 13.44      
7 A" 3704 3414 3.12      
8 A" 1381 1273 0.14      
9 A" 458 422 217.49      

Unscaled Zero Point Vibrational Energy (zpe) 9273.1 cm-1
Scaled (by 0.9218) Zero Point Vibrational Energy (zpe) 8548.0 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 CISD/6-31+G**
ABC
6.51407 0.85960 0.85709

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.010 0.701 0.000
O2 0.010 -0.731 0.000
H3 0.942 -0.948 0.000
H4 -0.543 0.947 0.810
H5 -0.543 0.947 -0.810

Atom - Atom Distances (Å)
  N1 O2 H3 H4 H5
N11.43211.89441.01121.0112
O21.43210.95731.94401.9440
H31.89440.95732.54062.5406
H41.01121.94402.54061.6201
H51.01121.94402.54061.6201

picture of hydroxylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 O2 H3 103.095 O2 N1 H4 104.108
O2 N1 H5 104.108 H4 N1 H5 106.467
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability