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All results from a given calculation for NH2OH (hydroxylamine)

using model chemistry: CCSD=FULL/daug-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 CCSD=FULL/daug-cc-pVDZ
 hartrees
Energy at 0K-131.430601
Energy at 298.15K 
HF Energy-131.013301
Nuclear repulsion energy39.094019
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 CCSD=FULL/daug-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' 3841 3841 39.28      
2 A' 3451 3451 2.46      
3 A' 1665 1665 14.16      
4 A' 1417 1417 25.50      
5 A' 1166 1166 115.45      
6 A' 937 937 10.92      
7 A" 3539 3539 1.27      
8 A" 1341 1341 0.25      
9 A" 412 412 164.35      

Unscaled Zero Point Vibrational Energy (zpe) 8884.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8884.7 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 CCSD=FULL/daug-cc-pVDZ
ABC
6.35054 0.84145 0.84111

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.011 0.709 0.000
O2 -0.011 -0.740 0.000
H3 -0.953 -0.945 0.000
H4 0.562 0.948 0.813
H5 0.562 0.948 -0.813

Atom - Atom Distances (Å)
  N1 O2 H3 H4 H5
N11.44881.90361.02321.0232
O21.44880.96381.95911.9591
H31.90360.96382.55762.5576
H41.02321.95912.55761.6255
H51.02321.95912.55761.6255

picture of hydroxylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 O2 H3 102.315 O2 N1 H4 103.498
O2 N1 H5 103.498 H4 N1 H5 105.177
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability