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All results from a given calculation for NH2OH (hydroxylamine)

using model chemistry: MP4/6-311+G(3df,2p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP4/6-311+G(3df,2p)
 hartrees
Energy at 0K-131.538172
Energy at 298.15K-131.542079
HF Energy-131.040175
Nuclear repulsion energy39.229580
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 MP4/6-311+G(3df,2p)
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' 3850 3633        
2 A' 3463 3268        
3 A' 1668 1575        
4 A' 1407 1327        
5 A' 1161 1095        
6 A' 926 874        
7 A" 3550 3350        
8 A" 1333 1259        
9 A" 419 395        

Unscaled Zero Point Vibrational Energy (zpe) 8887.6 cm-1
Scaled (by 0.9438) Zero Point Vibrational Energy (zpe) 8388.1 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 MP4/6-311+G(3df,2p)
ABC
6.40775 0.84674 0.84612

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/6-311+G(3df,2p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.011 0.707 0.000
O2 -0.011 -0.738 0.000
H3 -0.950 -0.939 0.000
H4 0.556 0.947 0.810
H5 0.556 0.947 -0.810

Atom - Atom Distances (Å)
  N1 O2 H3 H4 H5
N11.44461.89561.01761.0176
O21.44460.96111.95321.9532
H31.89560.96112.54642.5464
H41.01761.95322.54641.6202
H51.01761.95322.54641.6202

picture of hydroxylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 O2 H3 102.113 O2 N1 H4 103.628
O2 N1 H5 103.628 H4 N1 H5 105.514
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability