return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: TPSSh/6-31+G**

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 TPSSh/6-31+G**
 hartrees
Energy at 0K-665.257196
Energy at 298.15K-665.258610
HF Energy-665.257196
Nuclear repulsion energy151.529743
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 TPSSh/6-31+G**
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 295.25      
2 A' 858 826 6.21      
3 A' 695 669 70.99      
4 A' 371 357 45.49      
5 A' 203 196 4.38      
6 A" 435 418 1.43      

Unscaled Zero Point Vibrational Energy (zpe) 2139.5 cm-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 2059.3 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 TPSSh/6-31+G**
ABC
0.61803 0.14348 0.11645

See section I.F.4 to change rotational constant units
Geometric Data calculated at TPSSh/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -1.257 -0.348 0.000
O2 0.000 0.924 0.000
N3 1.297 0.519 0.000
O4 1.536 -0.639 0.000

Atom - Atom Distances (Å)
  Cl1 O2 N3 O4
Cl11.78812.69762.8088
O21.78811.35932.1918
N32.69761.35931.1823
O42.80882.19181.1823

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 117.329 O2 N3 O4 119.004
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Cl 0.071      
2 O 0.048      
3 N -0.145      
4 O 0.027      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.131 -0.101 0.000 0.166
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 7.718 0.539 0.000
y 0.539 4.384 0.000
z 0.000 0.000 2.713


<r2> (average value of r2) Å2
<r2> 89.370
(<r2>)1/2 9.454