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All results from a given calculation for NH2OH (hydroxylamine)

using model chemistry: B2PLYP=FULL/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-131.683873
Energy at 298.15K 
HF Energy-131.525011
Nuclear repulsion energy39.283692
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/cc-pVTZ
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' 3849 3679 41.19 52.07 0.27 0.43
2 A' 3474 3320 1.17 103.33 0.10 0.18
3 A' 1676 1601 16.01 6.47 0.54 0.70
4 A' 1410 1348 25.57 2.29 0.71 0.83
5 A' 1161 1110 134.77 1.22 0.74 0.85
6 A' 933 892 11.08 13.88 0.18 0.31
7 A" 3557 3400 0.83 51.35 0.75 0.86
8 A" 1335 1276 0.04 4.96 0.75 0.86
9 A" 410 392 171.53 2.84 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8902.1 cm-1
Scaled (by 0.9558) Zero Point Vibrational Energy (zpe) 8508.7 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 B2PLYP=FULL/cc-pVTZ
ABC
6.44521 0.84798 0.84737

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.011 0.706 0.000
O2 -0.011 -0.738 0.000
H3 -0.949 -0.937 0.000
H4 0.554 0.946 0.808
H5 0.554 0.946 -0.808

Atom - Atom Distances (Å)
  N1 O2 H3 H4 H5
N11.44401.89251.01391.0139
O21.44400.95931.95071.9507
H31.89250.95932.54082.5408
H41.01391.95072.54081.6153
H51.01391.95072.54081.6153

picture of hydroxylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 O2 H3 101.999 O2 N1 H4 103.675
O2 N1 H5 103.675 H4 N1 H5 105.618
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability