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All results from a given calculation for BrCN (Cyanogen bromide)

using model chemistry: MP4=FULL/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 MP4=FULL/6-311G**
 hartrees
Energy at 0K-2665.536024
Energy at 298.15K 
HF Energy-2664.665558
Nuclear repulsion energy124.008162
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 MP4=FULL/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 2093 2012        
2 Σ 579 557        
3 Π 334 322        
3 Π 334 322        

Unscaled Zero Point Vibrational Energy (zpe) 1670.3 cm-1
Scaled (by 0.9615) Zero Point Vibrational Energy (zpe) 1606.0 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 MP4=FULL/6-311G**
B
0.13471

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/6-311G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.142
N2 0.000 0.000 -2.321
Br3 0.000 0.000 0.660

Atom - Atom Distances (Å)
  C1 N2 Br3
C11.17981.8015
N21.17982.9813
Br31.80152.9813

picture of Cyanogen bromide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N2 C1 Br3 180.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability