return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for NH2OH (hydroxylamine)

using model chemistry: CCD/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CCD/6-31G(2df,p)
 hartrees
Energy at 0K-131.446455
Energy at 298.15K-131.450370
HF Energy-130.999071
Nuclear repulsion energy39.494400
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 CCD/6-31G(2df,p)
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' 3917 3710 39.95      
2 A' 3511 3325 0.77      
3 A' 1714 1623 16.53      
4 A' 1462 1384 27.49      
5 A' 1202 1139 142.49      
6 A' 1004 951 9.90      
7 A" 3598 3408 0.28      
8 A" 1374 1301 0.04      
9 A" 404 383 170.69      

Unscaled Zero Point Vibrational Energy (zpe) 9092.1 cm-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 8612.0 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 CCD/6-31G(2df,p)
ABC
6.44656 0.86092 0.86078

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.011 0.700 0.000
O2 -0.011 -0.731 0.000
H3 -0.947 -0.932 0.000
H4 0.559 0.942 0.806
H5 0.559 0.942 -0.806

Atom - Atom Distances (Å)
  N1 O2 H3 H4 H5
N11.43091.88101.01661.0166
O21.43090.95711.94251.9425
H31.88100.95712.53552.5355
H41.01661.94252.53551.6118
H51.01661.94252.53551.6118

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 103.769
O2 N1 H5 103.769 H4 N1 H5 104.884
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability