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

using model chemistry: CCD/6-31G(2df,p)

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/6-31G(2df,p)
 hartrees
Energy at 0K-93.755917
Energy at 298.15K-93.757316
HF Energy-93.440342
Nuclear repulsion energy27.921681
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/6-31G(2df,p)
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 3087 2924 0.02      
2 A1 2014 1908 9.44      
3 A1 1433 1357 17.85      
4 B1 1149 1088 25.78      
5 B2 3158 2991 7.68      
6 B2 980 928 9.36      

Unscaled Zero Point Vibrational Energy (zpe) 5910.5 cm-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 5598.4 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 CCD/6-31G(2df,p)
ABC
9.58835 1.34942 1.18294

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.495
N2 0.000 0.000 0.728
H3 0.000 0.934 -1.065
H4 0.000 -0.934 -1.065

Atom - Atom Distances (Å)
  C1 N2 H3 H4
C11.22311.09421.0942
N21.22312.02192.0219
H31.09422.02191.8679
H41.09422.02191.8679

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 121.402 N2 C1 H4 121.402
H3 C1 H4 117.196
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability