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All results from a given calculation for NH2OH (hydroxylamine)

using model chemistry: CISD/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 CISD/6-311G*
 hartrees
Energy at 0K-131.372779
Energy at 298.15K-131.376750
HF Energy-131.014524
Nuclear repulsion energy39.743348
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/6-311G*
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' 3966 3670 27.10      
2 A' 3583 3315 1.60      
3 A' 1796 1662 28.26      
4 A' 1510 1397 32.01      
5 A' 1238 1145 156.19      
6 A' 1044 966 12.04      
7 A" 3662 3389 0.02      
8 A" 1410 1305 0.00      
9 A" 450 417 227.77      

Unscaled Zero Point Vibrational Energy (zpe) 9329.9 cm-1
Scaled (by 0.9253) Zero Point Vibrational Energy (zpe) 8632.9 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/6-311G*
ABC
6.56721 0.87275 0.86965

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.010 0.695 0.000
O2 0.010 -0.725 0.000
H3 0.935 -0.948 0.000
H4 -0.542 0.943 0.809
H5 -0.542 0.943 -0.809

Atom - Atom Distances (Å)
  N1 O2 H3 H4 H5
N11.41981.88501.00981.0098
O21.41980.95181.93431.9343
H31.88500.95182.53192.5319
H41.00981.93432.53191.6172
H51.00981.93432.53191.6172

picture of hydroxylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 O2 H3 103.510 O2 N1 H4 104.253
O2 N1 H5 104.253 H4 N1 H5 106.402
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability