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

using model chemistry: CCD/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2B2
Energy calculated at CCD/6-311G*
 hartrees
Energy at 0K-93.727187
Energy at 298.15K-93.728583
HF Energy-93.451146
Nuclear repulsion energy27.850047
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 CCD/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 A1 3038 2901 0.36      
2 A1 1957 1869 4.68      
3 A1 1434 1370 18.60      
4 B1 1121 1071 33.73      
5 B2 3108 2968 14.13      
6 B2 988 944 9.39      

Unscaled Zero Point Vibrational Energy (zpe) 5822.9 cm-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 5561.5 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 CCD/6-311G*
ABC
9.49309 1.34402 1.17734

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.496
N2 0.000 0.000 0.730
H3 0.000 0.939 -1.067
H4 0.000 -0.939 -1.067

Atom - Atom Distances (Å)
  C1 N2 H3 H4
C11.22571.09861.0986
N21.22572.02712.0271
H31.09862.02711.8772
H41.09862.02711.8772

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 121.313 N2 C1 H4 121.313
H3 C1 H4 117.374
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability