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All results from a given calculation for NH2OH (hydroxylamine)

using model chemistry: B2PLYP=FULL/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 B2PLYP=FULL/6-31G*
 hartrees
Energy at 0K-131.574821
Energy at 298.15K 
HF Energy-131.459225
Nuclear repulsion energy39.120242
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 B2PLYP=FULL/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' 3779 3584 27.99 65.22 0.32 0.48
2 A' 3452 3274 2.41 105.02 0.13 0.23
3 A' 1721 1632 18.66 12.65 0.57 0.72
4 A' 1449 1374 20.92 5.65 0.74 0.85
5 A' 1202 1140 148.65 2.57 0.71 0.83
6 A' 947 898 11.10 13.03 0.19 0.32
7 A" 3549 3366 0.88 62.15 0.75 0.86
8 A" 1354 1284 0.01 10.27 0.75 0.86
9 A" 413 392 198.55 5.21 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8932.4 cm-1
Scaled (by 0.9484) Zero Point Vibrational Energy (zpe) 8471.5 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 B2PLYP=FULL/6-31G*
ABC
6.32740 0.84376 0.84291

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/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 -0.739 0.000
H3 -0.960 -0.934 0.000
H4 0.565 0.940 0.810
H5 0.565 0.940 -0.810

Atom - Atom Distances (Å)
  N1 O2 H3 H4 H5
N11.44871.89801.02021.0202
O21.44870.96851.95151.9515
H31.89800.96852.54852.5485
H41.02021.95152.54851.6197
H51.02021.95152.54851.6197

picture of hydroxylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 O2 H3 101.632 O2 N1 H4 103.076
O2 N1 H5 103.076 H4 N1 H5 105.085
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability