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All results from a given calculation for AlCN (Aluminum monocyanide)

using model chemistry: CCSD(T)/6-31G**

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 CCSD(T)/6-31G**
 hartrees
Energy at 0K-334.559394
Energy at 298.15K 
HF Energy-334.204778
Nuclear repulsion energy54.237838
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 CCSD(T)/6-31G**
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 2177 2065        
2 Σ 476 452        
3 Π 157 149        
3 Π 157 149        

Unscaled Zero Point Vibrational Energy (zpe) 1483.6 cm-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 1407.2 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 CCSD(T)/6-31G**
B
0.16423

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/6-31G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Al1 0.000 0.000 1.329
C2 0.000 0.000 -0.693
N3 0.000 0.000 -1.875

Atom - Atom Distances (Å)
  Al1 C2 N3
Al12.02253.2044
C22.02251.1819
N33.20441.1819

picture of Aluminum monocyanide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Al1 C2 N3 180.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability