National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
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XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
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XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

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III.D.1.a.

All results from a given calculation for NH2OH (hydroxylamine)

using model chemistry: CISD/6-31G*

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CISD/6-31G*
 hartrees
Energy at 0K-131.314110
Energy at 298.15K 
HF Energy-130.977454
Nuclear repulsion energy39.365585
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 CISD/6-31G*
Mode Number Symmetry Frequency (cm-1) Scaled Frequency (cm-1) IR Intensities (km mol-1)
1 A' 3876 3588 37.63
2 A' 3534 3271 1.25
3 A' 1762 1631 21.77
4 A' 1487 1377 24.62
5 A' 1232 1141 163.08
6 A' 1016 940 10.84
7 A" 3626 3357 0.15
8 A" 1390 1287 0.00
9 A" 426 394 211.82
1 A' 3876 3588 37.63
2 A' 3534 3271 1.25
3 A' 1762 1631 21.77
4 A' 1487 1377 24.62
5 A' 1232 1141 163.08
6 A' 1016 940 10.84
7 A" 3626 3357 0.15
8 A" 1390 1287 0.00
9 A" 426 394 211.82

Unscaled Zero Point Vibrational Energy (zpe) 18347.9 cm-1
Scaled (by 0.9258) Zero Point Vibrational Energy (zpe) 16986.5 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 CISD/6-31G*
ABC
6.40368 0.85544 0.85506

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.011 0.703 0.000
O2 0.011 -0.733 0.000
H3 0.953 -0.940 0.000
H4 -0.557 0.940 0.809
H5 -0.557 0.940 -0.809

Atom - Atom Distances (Å)

  N1 O2 H3 H4 H5
N11.43621.89401.01671.0167
O21.43620.96441.94331.9433
H31.89400.96442.54342.5434
H41.01671.94332.54341.6188
H51.01671.94332.54341.6188

picture of hydroxylamine
More geometry information

Calculated Bond Angles

atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 O2 H3 102.393 O2 N1 H4 103.464
O2 N1 H5 103.464 H4 N1 H5 105.521
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability