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All results from a given calculation for NH2OH (hydroxylamine)

using model chemistry: QCISD/3-21G

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/3-21G
 hartrees
Energy at 0K-130.502323
Energy at 298.15K-130.506178
HF Energy-130.252469
Nuclear repulsion energy37.564842
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/3-21G
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' 3454 3348 2.60      
2 A' 3266 3165 4.04      
3 A' 1708 1655 16.34      
4 A' 1399 1356 16.75      
5 A' 1144 1109 141.77      
6 A' 888 861 5.84      
7 A" 3358 3255 12.06      
8 A" 1260 1222 0.01      
9 A" 385 373 226.94      

Unscaled Zero Point Vibrational Energy (zpe) 8431.3 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 8171.6 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/3-21G
ABC
6.00072 0.76564 0.76406

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.010 0.753 0.000
O2 0.010 -0.780 0.000
H3 0.991 -0.951 0.000
H4 -0.573 0.962 0.828
H5 -0.573 0.962 -0.828

Atom - Atom Distances (Å)
  N1 O2 H3 H4 H5
N11.53251.96551.03441.0344
O21.53250.99522.01482.0148
H31.96550.99522.60582.6058
H41.03442.01482.60581.6560
H51.03442.01482.60581.6560

picture of hydroxylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 O2 H3 99.895 O2 N1 H4 101.660
O2 N1 H5 101.660 H4 N1 H5 106.345
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