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All results from a given calculation for NH2OH (hydroxylamine)

using model chemistry: CCSD(T)/6-311+G(3df,2p)

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(T)/6-311+G(3df,2p)
 hartrees
Energy at 0K-131.536192
Energy at 298.15K-131.540105
HF Energy-131.040516
Nuclear repulsion energy39.304040
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(T)/6-311+G(3df,2p)
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' 3864 3813        
2 A' 3466 3421        
3 A' 1674 1652        
4 A' 1414 1396        
5 A' 1163 1147        
6 A' 943 931        
7 A" 3550 3503        
8 A" 1339 1322        
9 A" 421 415        

Unscaled Zero Point Vibrational Energy (zpe) 8916.7 cm-1
Scaled (by 0.9869) Zero Point Vibrational Energy (zpe) 8799.9 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(T)/6-311+G(3df,2p)
ABC
6.43008 0.85073 0.84976

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/6-311+G(3df,2p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.011 0.705 0.000
O2 -0.011 -0.736 0.000
H3 -0.948 -0.941 0.000
H4 0.555 0.948 0.810
H5 0.555 0.948 -0.810

Atom - Atom Distances (Å)
  N1 O2 H3 H4 H5
N11.44031.89421.01711.0171
O21.44030.95991.95171.9517
H31.89420.95992.54612.5461
H41.01711.95172.54611.6199
H51.01711.95172.54611.6199

picture of hydroxylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 O2 H3 102.363 O2 N1 H4 103.821
O2 N1 H5 103.821 H4 N1 H5 105.555
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability