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: MP2/CEP-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/CEP-31G*
 hartrees
Energy at 0K-27.387171
Energy at 298.15K 
HF Energy-27.049070
Nuclear repulsion energy24.566881
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/CEP-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' 3809 3616 37.07 56.22 0.32 0.48
2 A' 3477 3301 1.27 90.99 0.13 0.22
3 A' 1705 1619 19.93 16.51 0.62 0.77
4 A' 1427 1355 19.81 8.71 0.73 0.84
5 A' 1190 1130 143.39 3.24 0.60 0.75
6 A' 947 899 10.19 14.81 0.18 0.30
7 A" 3588 3407 0.09 51.46 0.75 0.86
8 A" 1339 1271 0.07 13.52 0.75 0.86
9 A" 426 404 224.81 8.02 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8953.8 cm-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 8500.8 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/CEP-31G*
ABC
6.19439 0.82572 0.82459

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.011 0.719 0.000
O2 -0.011 -0.748 0.000
H3 -0.970 -0.937 0.000
H4 0.571 0.944 0.817
H5 0.571 0.944 -0.817

Atom - Atom Distances (Å)
  N1 O2 H3 H4 H5
N11.46681.91331.02851.0285
O21.46680.97681.96671.9667
H31.91330.97682.56492.5649
H41.02851.96672.56491.6348
H51.02851.96672.56491.6348

picture of hydroxylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 O2 H3 101.171 O2 N1 H4 102.612
O2 N1 H5 102.612 H4 N1 H5 105.260
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability