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

using model chemistry: MP2/6-31G(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 MP2/6-31G(2df,p)
 hartrees
Energy at 0K-93.731939
Energy at 298.15K-93.733335
HF Energy-93.439744
Nuclear repulsion energy28.039279
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 MP2/6-31G(2df,p)
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 3090 2918 0.00      
2 A1 2133 2014 23.62      
3 A1 1421 1342 21.18      
4 B1 1171 1106 26.10      
5 B2 3161 2986 5.55      
6 B2 956 903 7.59      

Unscaled Zero Point Vibrational Energy (zpe) 5965.6 cm-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 5634.5 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 MP2/6-31G(2df,p)
ABC
9.60608 1.36301 1.19364

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.491
N2 0.000 0.000 0.725
H3 0.000 0.933 -1.063
H4 0.000 -0.933 -1.063

Atom - Atom Distances (Å)
  C1 N2 H3 H4
C11.21591.09441.0944
N21.21592.01662.0166
H31.09442.01661.8662
H41.09442.01661.8662

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 121.505 N2 C1 H4 121.505
H3 C1 H4 116.991
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability