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

using model chemistry: G3

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2B2
Energy calculated at G3
 hartrees
Energy at 0K-93.916424
Energy at 298.15K-93.912536
HF Energy-93.432312
Nuclear repulsion energy27.424724
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 HF/6-31G*
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 3236 3049 0.22      
2 A1 1639 1545 12.22      
3 A1 1438 1354 0.02      
4 B1 1032 973 31.84      
5 B2 3321 3129 16.39      
6 B2 1073 1011 15.05      

Unscaled Zero Point Vibrational Energy (zpe) 5869.2 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 5529.9 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 MP2=FULL/6-31G*
ABC
9.61037 1.35046 1.18408

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.493
N2 0.000 0.000 0.728
H3 0.000 0.933 -1.069
H4 0.000 -0.933 -1.069

Atom - Atom Distances (Å)
  C1 N2 H3 H4
C11.22121.09621.0962
N21.22122.02462.0246
H31.09622.02461.8657
H41.09622.02461.8657

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 120.835 N2 C1 H4 120.835
H3 C1 H4 118.330
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability