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 AlNC (Aluminum isocyanide)

using model chemistry: wB97X-D/6-311G**

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 wB97X-D/6-311G**
 hartrees
Energy at 0K-335.242325
Energy at 298.15K 
HF Energy-335.242325
Nuclear repulsion energy58.150909
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 wB97X-D/6-311G**
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 2134 2041 461.72 79.65 0.16 0.27
2 Σ 543 519 191.52 17.03 0.74 0.85
3 Π 118 113 1.42 8.24 0.75 0.86
3 Π 118 113 1.42 8.24 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1456.3 cm-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 1392.9 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 wB97X-D/6-311G**
B
0.19579

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/6-311G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Al1 0.000 0.000 1.207
N2 0.000 0.000 -0.662
C3 0.000 0.000 -1.842

Atom - Atom Distances (Å)
  Al1 N2 C3
Al11.86893.0483
N21.86891.1794
C33.04831.1794

picture of Aluminum isocyanide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Al1 N2 C3 180.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Al 0.478      
2 N -0.476      
3 C -0.002      


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 2.861 2.861
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.779 0.000 0.000
y 0.000 -21.779 0.000
z 0.000 0.000 -32.150
Traceless
 xyz
x 5.185 0.000 0.000
y 0.000 5.185 0.000
z 0.000 0.000 -10.371
Polar
3z2-r2-20.742
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 6.579 0.000 0.000
y 0.000 6.579 0.000
z 0.000 0.000 8.789


<r2> (average value of r2) Å2
<r2> 58.112
(<r2>)1/2 7.623