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

using model chemistry: CCSD(T)/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)/aug-cc-pVDZ
 hartrees
Energy at 0K-93.204711
Energy at 298.15K-93.204781
HF Energy-92.883975
Nuclear repulsion energy23.487749
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)/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 3417 3288        
2 Σ 2079 2001        
3 Π 693 667        
3 Π 692 667        

Unscaled Zero Point Vibrational Energy (zpe) 3439.9 cm-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 3310.9 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)/aug-cc-pVDZ
B
1.43057

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.511
H2 0.000 0.000 -1.592
N3 0.000 0.000 0.665

Atom - Atom Distances (Å)
  C1 H2 N3
C11.08151.1756
H21.08152.2571
N31.17562.2571

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
Charges, Dipole, Quadrupole and Polarizability