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

using model chemistry: B2PLYP=FULL/6-311G*

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 B2PLYP=FULL/6-311G*
 hartrees
Energy at 0K-665.032040
Energy at 298.15K-665.033406
HF Energy-664.753556
Nuclear repulsion energy151.549600
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 B2PLYP=FULL/6-311G*
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' 1715 1715 274.16      
2 A' 865 865 0.62      
3 A' 624 624 71.27      
4 A' 349 349 66.52      
5 A' 225 225 1.71      
6 A" 411 411 1.77      

Unscaled Zero Point Vibrational Energy (zpe) 2094.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2094.7 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 B2PLYP=FULL/6-311G*
ABC
0.61876 0.14371 0.11663

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -1.259 -0.317 0.000
O2 0.000 0.927 0.000
N3 1.327 0.481 0.000
O4 1.515 -0.673 0.000

Atom - Atom Distances (Å)
  Cl1 O2 N3 O4
Cl11.77032.70652.7972
O21.77031.39972.2031
N32.70651.39971.1687
O42.79722.20311.1687

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 116.775 O2 N3 O4 117.852
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability