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All results from a given calculation for NH2OH (hydroxylamine)

using model chemistry: MP2=FULL/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2=FULL/3-21G
 hartrees
Energy at 0K-130.488751
Energy at 298.15K 
HF Energy-130.253237
Nuclear repulsion energy37.710386
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 MP2=FULL/3-21G
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' 3503 3345 5.04 72.99 0.37 0.54
2 A' 3341 3190 1.84 105.22 0.15 0.26
3 A' 1726 1648 18.26 15.61 0.54 0.70
4 A' 1399 1335 18.60 10.36 0.73 0.84
5 A' 1147 1095 153.28 2.59 0.50 0.66
6 A' 906 865 7.95 11.78 0.12 0.22
7 A" 3443 3288 5.51 58.83 0.75 0.86
8 A" 1273 1215 0.00 12.60 0.75 0.86
9 A" 391 374 232.10 10.75 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8564.5 cm-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 8177.4 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 MP2=FULL/3-21G
ABC
6.04612 0.77152 0.77043

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.010 0.748 0.000
O2 -0.010 -0.778 0.000
H3 -0.989 -0.943 0.000
H4 0.566 0.962 0.827
H5 0.566 0.962 -0.827

Atom - Atom Distances (Å)
  N1 O2 H3 H4 H5
N11.52601.95461.02981.0298
O21.52600.99322.01022.0102
H31.95460.99322.59422.5942
H41.02982.01022.59421.6541
H51.02982.01022.59421.6541

picture of hydroxylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 O2 H3 99.593 O2 N1 H4 101.965
O2 N1 H5 101.965 H4 N1 H5 106.848
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability