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

using model chemistry: CCD/6-31G**

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**
 hartrees
Energy at 0K-93.710437
Energy at 298.15K-93.711839
HF Energy-93.434793
Nuclear repulsion energy27.820980
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**
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 3120 2925 0.25      
2 A1 1966 1843 4.28      
3 A1 1465 1373 12.52      
4 B1 1146 1075 28.06      
5 B2 3195 2996 14.99      
6 B2 997 935 10.45      

Unscaled Zero Point Vibrational Energy (zpe) 5943.9 cm-1
Scaled (by 0.9376) Zero Point Vibrational Energy (zpe) 5573.0 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**
ABC
9.64503 1.33549 1.17306

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.498
N2 0.000 0.000 0.732
H3 0.000 0.931 -1.068
H4 0.000 -0.931 -1.068

Atom - Atom Distances (Å)
  C1 N2 H3 H4
C11.23041.09161.0916
N21.23042.02662.0266
H31.09162.02661.8624
H41.09162.02661.8624

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 121.457 N2 C1 H4 121.457
H3 C1 H4 117.085
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability