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All results from a given calculation for NH2OH (hydroxylamine)

using model chemistry: B2PLYP=FULL/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-131.606617
Energy at 298.15K 
HF Energy-131.482309
Nuclear repulsion energy39.143048
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/6-31+G**
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' 3852 3663 49.48 50.31 0.27 0.42
2 A' 3494 3323 1.44 100.27 0.11 0.19
3 A' 1688 1606 24.43 5.76 0.74 0.85
4 A' 1399 1331 27.23 2.74 0.38 0.55
5 A' 1153 1097 140.96 1.93 0.16 0.27
6 A' 930 885 14.01 16.64 0.24 0.39
7 A" 3592 3416 3.18 57.68 0.75 0.86
8 A" 1334 1269 0.02 6.07 0.75 0.86
9 A" 445 424 212.33 0.22 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8944.3 cm-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 8506.1 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/6-31+G**
ABC
6.39738 0.84287 0.84127

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.010 0.709 0.000
O2 -0.010 -0.739 0.000
H3 -0.952 -0.947 0.000
H4 0.550 0.950 0.814
H5 0.550 0.950 -0.814

Atom - Atom Distances (Å)
  N1 O2 H3 H4 H5
N11.44811.90541.01741.0174
O21.44810.96481.95721.9572
H31.90540.96482.55352.5535
H41.01741.95722.55351.6286
H51.01741.95722.55351.6286

picture of hydroxylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 O2 H3 102.459 O2 N1 H4 103.714
O2 N1 H5 103.714 H4 N1 H5 106.328
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability