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 CNF (iso cyanogen fluoride)

using model chemistry: HF/aug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 1Σ
Energy calculated at HF/aug-cc-pVTZ
 hartrees
Energy at 0K-191.658779
Energy at 298.15K-191.658155
HF Energy-191.658779
Nuclear repulsion energy57.597685
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/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 Σ 2508 2284 41.29      
2 Σ 1147 1044 61.23      
3 Π 257 234 0.45      
3 Π 257 234 0.45      

Unscaled Zero Point Vibrational Energy (zpe) 2084.0 cm-1
Scaled (by 0.9104) Zero Point Vibrational Energy (zpe) 1897.3 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 HF/aug-cc-pVTZ
B
0.38471

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.350
N2 0.000 0.000 -0.207
F3 0.000 0.000 1.061

Atom - Atom Distances (Å)
  C1 N2 F3
C11.14242.4106
N21.14241.2682
F32.41061.2682

picture of iso cyanogen fluoride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 F3 180.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.234      
2 N 0.403      
3 F -0.169      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 1.700 1.700
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.405 0.000 0.000
y 0.000 -15.405 0.000
z 0.000 0.000 -19.245
Traceless
 xyz
x 1.920 0.000 0.000
y 0.000 1.920 0.000
z 0.000 0.000 -3.840
Polar
3z2-r2-7.680
x2-y20.000
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.217 0.000 0.000
y 0.000 2.217 0.000
z 0.000 0.000 3.752


<r2> (average value of r2) Å2
<r2> 31.781
(<r2>)1/2 5.637