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: HSEh1PBE/aug-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 HSEh1PBE/aug-cc-pVTZ
 hartrees
Energy at 0K-665.019893
Energy at 298.15K-665.021477
HF Energy-665.019893
Nuclear repulsion energy155.071716
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 HSEh1PBE/aug-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' 1785 1717 268.74      
2 A' 895 861 0.26      
3 A' 699 672 78.59      
4 A' 479 460 61.67      
5 A' 251 241 0.22      
6 A" 414 398 0.86      

Unscaled Zero Point Vibrational Energy (zpe) 2261.2 cm-1
Scaled (by 0.9618) Zero Point Vibrational Energy (zpe) 2174.8 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 HSEh1PBE/aug-cc-pVTZ
ABC
0.63744 0.15222 0.12288

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/aug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -1.225 -0.289 0.000
O2 0.000 0.909 0.000
N3 1.301 0.455 0.000
O4 1.465 -0.692 0.000

Atom - Atom Distances (Å)
  Cl1 O2 N3 O4
Cl11.71342.63312.7206
O21.71341.37742.1700
N32.63311.37741.1585
O42.72062.17001.1585

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 116.417 O2 N3 O4 117.413
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Cl 0.132      
2 O -0.230      
3 N 0.347      
4 O -0.248      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.243 -0.178 0.000 0.301
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -27.894 1.211 0.000
y 1.211 -29.302 0.000
z 0.000 0.000 -27.709
Traceless
 xyz
x 0.612 1.211 0.000
y 1.211 -1.501 0.000
z 0.000 0.000 0.889
Polar
3z2-r21.778
x2-y21.408
xy1.211
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 7.563 0.242 0.000
y 0.242 4.809 0.000
z 0.000 0.000 3.557


<r2> (average value of r2) Å2
<r2> 85.519
(<r2>)1/2 9.248