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All results from a given calculation for NH2OH (hydroxylamine)

using model chemistry: CCSD=FULL/6-31G*

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/6-31G*
 hartrees
Energy at 0K-131.348062
Energy at 298.15K 
HF Energy-130.976163
Nuclear repulsion energy39.066467
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/6-31G*
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' 3772 3583 27.74      
2 A' 3440 3267 2.12      
3 A' 1730 1643 20.95      
4 A' 1464 1390 21.93      
5 A' 1216 1155 155.30      
6 A' 964 916 9.41      
7 A" 3534 3357 1.08      
8 A" 1360 1292 0.00      
9 A" 414 393 206.05      

Unscaled Zero Point Vibrational Energy (zpe) 8946.3 cm-1
Scaled (by 0.9498) Zero Point Vibrational Energy (zpe) 8497.2 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/6-31G*
ABC
6.29452 0.84232 0.84149

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.011 0.710 0.000
O2 -0.011 -0.739 0.000
H3 -0.962 -0.938 0.000
H4 0.567 0.940 0.812
H5 0.567 0.940 -0.812

Atom - Atom Distances (Å)
  N1 O2 H3 H4 H5
N11.44961.90271.02301.0230
O21.44960.97091.95311.9531
H31.90270.97092.55422.5542
H41.02301.95312.55421.6241
H51.02301.95312.55421.6241

picture of hydroxylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 O2 H3 101.812 O2 N1 H4 102.983
O2 N1 H5 102.983 H4 N1 H5 105.078
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability