National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
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XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
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XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

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III.D.1.a.

All results from a given calculation for ClONO2 (Chlorine nitrate)

using model chemistry: HF/cc-pVTZ

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at HF/cc-pVTZ
 hartrees
Energy at 0K-738.415287
Energy at 298.15K 
HF Energy-738.415287
Nuclear repulsion energy235.346589
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 HF/cc-pVTZ
Mode Number Symmetry Frequency (cm-1) Scaled Frequency (cm-1) IR Intensities (km mol-1)
1 A' 1913 1741 717.89
2 A' 1535 1397 366.77
3 A' 1057 962 248.20
4 A' 973 885 57.73
5 A' 797 726 5.66
6 A' 555 505 2.38
7 A' 315 287 0.73
8 A" 901 820 26.95
9 A" 122 111 0.05

Unscaled Zero Point Vibrational Energy (zpe) 4084.0 cm-1
Scaled (by 0.9101) Zero Point Vibrational Energy (zpe) 3716.9 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 HF/cc-pVTZ
ABC
0.44534 0.09721 0.07979

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -1.580 0.296 0.000
O2 0.000 0.763 0.000
N3 0.924 -0.250 0.000
O4 0.541 -1.349 0.000
O5 2.008 0.177 0.000

Atom - Atom Distances (Å)

  Cl1 O2 N3 O4 O5
Cl11.64782.56322.68443.5896
O21.64781.37162.18072.0915
N32.56321.37161.16401.1642
O42.68442.18071.16402.1162
O53.58962.09151.16422.1162

picture of Chlorine nitrate
More geometry information

Calculated Bond Angles

atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl1 O2 N3 115.888 O2 N3 O4 118.413
O2 N3 O5 110.869 O4 N3 O5 130.718
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Charges from optimized geometry at HF/cc-pVTZ Charges (e)

Number Element Mulliken CHELPG AIM ESP
1 Cl 0.180      
2 O -0.226      
3 N 0.615      
4 O -0.287      
5 O -0.282      

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

  x y z Total
  -2.000 0.417 0.000 2.042
CHELPG        
AIM        

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
 xyz
x -33.639 -0.152 0.000
y -0.152 -36.319 0.000
z 0.000 0.000 -32.276
Traceless
 xyz
x 0.658 -0.152 0.000
y -0.152 -3.362 0.000
z 0.000 0.000 2.704
Polar
3z2-r25.408
x2-y22.680
xy-0.152
xz0.000
yz0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.

  x y z
x 6.797 0.286 0.000
y 0.286 4.212 0.000
z 0.000 0.000 2.544

<r2> (averge value of r2) Å2

<r2> 125.693
(<r2>)1/2 11.211