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

using model chemistry: CCSD(T)=FULL/aug-cc-pVDZ

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)=FULL/aug-cc-pVDZ
 hartrees
Energy at 0K-334.609366
Energy at 298.15K 
HF Energy-334.230776
Nuclear repulsion energy53.613559
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)=FULL/aug-cc-pVDZ
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 2130 2069        
2 Σ 440 427        
3 Π 155 151        
3 Π 155 151        

Unscaled Zero Point Vibrational Energy (zpe) 1440.4 cm-1
Scaled (by 0.9712) Zero Point Vibrational Energy (zpe) 1398.9 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 CCSD(T)=FULL/aug-cc-pVDZ
B
0.15987

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/aug-cc-pVDZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Al1 0.000 0.000 1.349
C2 0.000 0.000 -0.709
N3 0.000 0.000 -1.897

Atom - Atom Distances (Å)
  Al1 C2 N3
Al12.05813.2452
C22.05811.1871
N33.24521.1871

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