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All results from a given calculation for NH2OH (hydroxylamine)

using model chemistry: MP3/6-31+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 MP3/6-31+G**
 hartrees
Energy at 0K-131.367195
Energy at 298.15K-131.371114
HF Energy-130.990009
Nuclear repulsion energy39.320857
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 MP3/6-31+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' 3951 3676 32.19      
2 A' 3554 3307 1.36      
3 A' 1722 1602 17.77      
4 A' 1455 1354 24.82      
5 A' 1204 1120 151.82      
6 A' 994 925 9.69      
7 A" 3645 3392 0.53      
8 A" 1365 1270 0.02      
9 A" 412 384 197.69      

Unscaled Zero Point Vibrational Energy (zpe) 9151.0 cm-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 8515.0 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 MP3/6-31+G**
ABC
6.42353 0.85099 0.85078

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.010 0.698 0.000
O2 0.010 -0.731 0.000
H3 0.945 -0.944 0.000
H4 -0.546 0.954 0.809
H5 -0.546 0.954 -0.809

Atom - Atom Distances (Å)
  N1 O2 H3 H4 H5
N11.42881.89001.01421.0142
O21.42880.95961.95031.9503
H31.89000.95962.54632.5463
H41.01421.95032.54631.6172
H51.01421.95032.54631.6172

picture of hydroxylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 O2 H3 102.847 O2 N1 H4 104.661
O2 N1 H5 104.661 H4 N1 H5 105.751
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability