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All results from a given calculation for NH2OH (hydroxylamine)

using model chemistry: QCISD/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at QCISD/6-311G**
 hartrees
Energy at 0K-131.435011
Energy at 298.15K-131.438946
HF Energy-131.025872
Nuclear repulsion energy39.419588
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 QCISD/6-311G**
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' 3922 3742 34.83      
2 A' 3484 3324 1.87      
3 A' 1688 1611 15.12      
4 A' 1446 1379 29.03      
5 A' 1189 1135 126.15      
6 A' 987 942 10.47      
7 A" 3563 3400 0.26      
8 A" 1354 1292 0.07      
9 A" 430 410 188.71      

Unscaled Zero Point Vibrational Energy (zpe) 9031.1 cm-1
Scaled (by 0.9541) Zero Point Vibrational Energy (zpe) 8616.6 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 QCISD/6-311G**
ABC
6.42977 0.85709 0.85665

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.011 0.701 0.000
O2 -0.011 -0.734 0.000
H3 -0.948 -0.927 0.000
H4 0.558 0.946 0.808
H5 0.558 0.946 -0.808

Atom - Atom Distances (Å)
  N1 O2 H3 H4 H5
N11.43461.87821.01811.0181
O21.43460.95671.94911.9491
H31.87820.95672.53562.5356
H41.01811.94912.53561.6160
H51.01811.94912.53561.6160

picture of hydroxylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 O2 H3 101.652 O2 N1 H4 103.951
O2 N1 H5 103.951 H4 N1 H5 105.053
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability