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All results from a given calculation for H2CN (Dihydrogen cyanide radical)

using model chemistry: CCSD(T)/cc-pVQZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2B2
Energy calculated at CCSD(T)/cc-pVQZ
 hartrees
Energy at 0K-93.849206
Energy at 298.15K-93.850565
HF Energy-93.472673
Nuclear repulsion energy27.539510
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)/cc-pVQZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 2989 2899        
2 A1 1704 1652        
3 A1 1367 1326        
4 B1 982 952        
5 B2 3058 2965        
6 B2 928 900        

Unscaled Zero Point Vibrational Energy (zpe) 5513.5 cm-1
Scaled (by 0.9697) Zero Point Vibrational Energy (zpe) 5346.4 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)/cc-pVQZ
ABC
9.53751 1.30548 1.14831

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.506
N2 0.000 0.000 0.741
H3 0.000 0.936 -1.073
H4 0.000 -0.936 -1.073

Atom - Atom Distances (Å)
  C1 N2 H3 H4
C11.24671.09471.0947
N21.24672.04112.0411
H31.09472.04111.8729
H41.09472.04111.8729

picture of Dihydrogen cyanide radical state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N2 C1 H3 121.190 N2 C1 H4 121.190
H3 C1 H4 117.619
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability