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All results from a given calculation for HCN (Hydrogen cyanide)

using model chemistry: CBS-Q

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 CBS-Q
 hartrees
Energy at 0K-93.286182
Energy at 298.15K-93.282722
HF Energy-92.875424
Nuclear repulsion energy24.312584
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 CBS-Q
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 3665 3665 59.62      
2 Σ 2438 2438 13.82      
3 Π 874 874 33.57      
3 Π 874 874 33.57      

Unscaled Zero Point Vibrational Energy (zpe) 3925.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3925.7 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 CBS-Q
B
1.43095

See section I.F.4 to change rotational constant units
Geometric Data calculated at CBS-Q

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.490
H2 0.000 0.000 -1.552
N3 0.000 0.000 0.642

Atom - Atom Distances (Å)
  C1 H2 N3
C11.06171.1320
H21.06172.1937
N31.13202.1937

picture of Hydrogen cyanide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 N3 180.000
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability