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All results from a given calculation for ClONO (chlorine nitrite)

using model chemistry: MP4=FULL/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS cis 1A'
Energy calculated at MP4=FULL/cc-pVTZ
 hartrees
Energy at 0K-664.590495
Energy at 298.15K-664.591787
HF Energy-663.571071
Nuclear repulsion energy151.558275
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 MP4=FULL/cc-pVTZ
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' 1717 1653        
2 A' 821 791        
3 A' 655 631        
4 A' 321 309        
5 A' 234 226        
6 A" 343 330        

Unscaled Zero Point Vibrational Energy (zpe) 2045.7 cm-1
Scaled (by 0.9629) Zero Point Vibrational Energy (zpe) 1969.8 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 MP4=FULL/cc-pVTZ
ABC
0.57656 0.14983 0.11892

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -1.236 -0.183 0.000
O2 0.000 0.981 0.000
N3 1.411 0.301 0.000
O4 1.391 -0.857 0.000

Atom - Atom Distances (Å)
  Cl1 O2 N3 O4
Cl11.69712.69062.7114
O21.69711.56622.3045
N32.69061.56621.1583
O42.71142.30451.1583

picture of chlorine nitrite state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl1 O2 N3 111.010 O2 N3 O4 114.703
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability