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All results from a given calculation for NH2OH (hydroxylamine)

using model chemistry: CCSD/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/cc-pVDZ
 hartrees
Energy at 0K-131.383194
Energy at 298.15K 
HF Energy-130.995804
Nuclear repulsion energy39.178419
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/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' 3857 3654 36.48      
2 A' 3445 3263 2.30      
3 A' 1683 1594 12.57      
4 A' 1440 1364 22.29      
5 A' 1192 1129 121.15      
6 A' 954 903 8.46      
7 A" 3528 3342 0.97      
8 A" 1351 1280 0.13      
9 A" 379 359 174.52      

Unscaled Zero Point Vibrational Energy (zpe) 8914.1 cm-1
Scaled (by 0.9473) Zero Point Vibrational Energy (zpe) 8444.3 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/cc-pVDZ
ABC
6.29374 0.84982 0.84756

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.013 0.706 0.000
O2 -0.013 -0.737 0.000
H3 -0.959 -0.928 0.000
H4 0.578 0.939 0.807
H5 0.578 0.939 -0.807

Atom - Atom Distances (Å)
  N1 O2 H3 H4 H5
N11.44291.88831.02721.0272
O21.44290.96521.95181.9518
H31.88830.96522.54972.5497
H41.02721.95182.54971.6141
H51.02721.95182.54971.6141

picture of hydroxylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 O2 H3 101.436 O2 N1 H4 103.112
O2 N1 H5 103.112 H4 N1 H5 103.567
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability