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All results from a given calculation for NH2OH (hydroxylamine)

using model chemistry: MP2=FULL/cc-pVDZ

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=FULL/cc-pVDZ
 hartrees
Energy at 0K-131.368127
Energy at 298.15K 
HF Energy-130.995817
Nuclear repulsion energy39.198197
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=FULL/cc-pVDZ
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' 3859 3667 45.80 52.16 0.31 0.48
2 A' 3471 3299 1.48 99.96 0.12 0.21
3 A' 1676 1593 13.70 8.58 0.58 0.73
4 A' 1425 1354 22.04 3.73 0.74 0.85
5 A' 1184 1126 128.82 1.51 0.72 0.84
6 A' 948 901 8.72 10.59 0.17 0.29
7 A" 3566 3390 0.01 58.62 0.75 0.86
8 A" 1346 1279 0.06 6.95 0.75 0.86
9 A" 380 361 178.37 4.32 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8927.6 cm-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 8484.7 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=FULL/cc-pVDZ
ABC
6.29552 0.85061 0.84798

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.013 0.706 0.000
O2 -0.013 -0.737 0.000
H3 -0.961 -0.919 0.000
H4 0.577 0.937 0.806
H5 0.577 0.937 -0.806

Atom - Atom Distances (Å)
  N1 O2 H3 H4 H5
N11.44351.88181.02501.0250
O21.44350.96551.94981.9498
H31.88180.96552.54212.5421
H41.02501.94982.54211.6112
H51.02501.94982.54211.6112

picture of hydroxylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 O2 H3 100.866 O2 N1 H4 103.035
O2 N1 H5 103.035 H4 N1 H5 103.625
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability