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All results from a given calculation for NOH (Hydroxyimidogen)

using model chemistry: MP3=FULL/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 3A"
Energy calculated at MP3=FULL/aug-cc-pVDZ
 hartrees
Energy at 0K-130.153234
Energy at 298.15K-130.154324
HF Energy-129.825940
Nuclear repulsion energy28.576397
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 MP3=FULL/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' 3777 3777 78.08      
2 A' 1261 1261 8.19      
3 A' 1161 1161 191.21      

Unscaled Zero Point Vibrational Energy (zpe) 3099.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3099.1 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 MP3=FULL/aug-cc-pVDZ
ABC
21.49877 1.19286 1.13015

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/aug-cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.058 0.768 0.000
O2 0.058 -0.565 0.000
H3 -0.868 -0.855 0.000

Atom - Atom Distances (Å)
  N1 O2 H3
N11.33311.8686
O21.33310.9699
H31.86860.9699

picture of Hydroxyimidogen state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 O2 H3 107.409
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability