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All results from a given calculation for NH2OH (hydroxylamine)

using model chemistry: QCISD(T)/aug-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 QCISD(T)/aug-cc-pVDZ
 hartrees
Energy at 0K-131.436777
Energy at 298.15K-131.440655
HF Energy-131.011238
Nuclear repulsion energy38.823132
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 QCISD(T)/aug-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' 3799 3715        
2 A' 3408 3332        
3 A' 1636 1600        
4 A' 1395 1364        
5 A' 1153 1127        
6 A' 888 868        
7 A" 3498 3420        
8 A" 1317 1288        
9 A" 400 391        

Unscaled Zero Point Vibrational Energy (zpe) 8746.2 cm-1
Scaled (by 0.9778) Zero Point Vibrational Energy (zpe) 8552.1 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 QCISD(T)/aug-cc-pVDZ
ABC
6.26665 0.82842 0.82781

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/aug-cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.012 0.717 0.000
O2 -0.012 -0.746 0.000
H3 -0.959 -0.943 0.000
H4 0.570 0.947 0.815
H5 0.570 0.947 -0.815

Atom - Atom Distances (Å)
  N1 O2 H3 H4 H5
N11.46311.91121.02731.0273
O21.46310.96731.96671.9667
H31.91120.96732.56382.5638
H41.02731.96672.56381.6292
H51.02731.96672.56381.6292

picture of hydroxylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 O2 H3 101.747 O2 N1 H4 102.910
O2 N1 H5 102.910 H4 N1 H5 104.914
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability