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

using model chemistry: B3PW91/TZVP

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 B3PW91/TZVP
 hartrees
Energy at 0K-665.206216
Energy at 298.15K-665.207701
HF Energy-665.206216
Nuclear repulsion energy152.753286
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 B3PW91/TZVP
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' 1758 1695 321.88      
2 A' 884 852 3.60      
3 A' 694 669 82.18      
4 A' 403 389 49.21      
5 A' 221 213 1.88      
6 A" 433 418 1.56      

Unscaled Zero Point Vibrational Energy (zpe) 2196.1 cm-1
Scaled (by 0.9643) Zero Point Vibrational Energy (zpe) 2117.7 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 B3PW91/TZVP
ABC
0.63811 0.14443 0.11778

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/TZVP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -1.253 -0.340 0.000
O2 0.000 0.909 0.000
N3 1.293 0.509 0.000
O4 1.532 -0.631 0.000

Atom - Atom Distances (Å)
  Cl1 O2 N3 O4
Cl11.76962.68452.8005
O21.76961.35372.1722
N32.68451.35371.1646
O42.80052.17221.1646

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 117.905 O2 N3 O4 119.019
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Cl 0.055      
2 O -0.111      
3 N 0.156      
4 O -0.100      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.199 -0.212 0.000 0.291
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -28.074 1.500 0.000
y 1.500 -29.456 0.000
z 0.000 0.000 -27.559
Traceless
 xyz
x 0.433 1.500 0.000
y 1.500 -1.640 0.000
z 0.000 0.000 1.206
Polar
3z2-r22.412
x2-y21.382
xy1.500
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 7.116 0.604 0.000
y 0.604 3.901 0.000
z 0.000 0.000 2.033


<r2> (average value of r2) Å2
<r2> 88.480
(<r2>)1/2 9.406