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All results from a given calculation for NH2OH (hydroxylamine)

using model chemistry: MP2/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/6-31G**
 hartrees
Energy at 0K-131.354209
Energy at 298.15K 
HF Energy-130.989204
Nuclear repulsion energy39.145749
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 MP2/6-31G**
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' 3890 3643 34.29 58.03 0.31 0.47
2 A' 3526 3302 1.60 97.52 0.13 0.22
3 A' 1701 1593 18.45 11.43 0.58 0.73
4 A' 1428 1338 21.29 5.18 0.74 0.85
5 A' 1191 1116 154.93 2.13 0.68 0.81
6 A' 953 892 10.04 10.52 0.17 0.29
7 A" 3631 3400 0.06 55.21 0.75 0.86
8 A" 1345 1259 0.00 9.11 0.75 0.86
9 A" 405 380 198.18 4.82 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 9034.7 cm-1
Scaled (by 0.9365) Zero Point Vibrational Energy (zpe) 8461.0 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 MP2/6-31G**
ABC
6.35600 0.84328 0.84213

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.011 0.710 0.000
O2 -0.011 -0.740 0.000
H3 -0.957 -0.928 0.000
H4 0.564 0.939 0.807
H5 0.564 0.939 -0.807

Atom - Atom Distances (Å)
  N1 O2 H3 H4 H5
N11.45071.89141.01731.0173
O21.45070.96441.94991.9499
H31.89140.96442.53972.5397
H41.01731.94992.53971.6138
H51.01731.94992.53971.6138

picture of hydroxylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 O2 H3 101.193 O2 N1 H4 102.977
O2 N1 H5 102.977 H4 N1 H5 104.973
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability