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

using model chemistry: MP3/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2B2
Energy calculated at MP3/6-31G*
 hartrees
Energy at 0K-93.691052
Energy at 298.15K-93.692453
HF Energy-93.430908
Nuclear repulsion energy27.835470
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 MP3/6-31G*
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 3102 2912 0.11      
2 A1 2000 1877 6.92      
3 A1 1461 1371 15.50      
4 B1 1152 1081 32.59      
5 B2 3169 2975 13.33      
6 B2 1000 938 8.37      

Unscaled Zero Point Vibrational Energy (zpe) 5941.8 cm-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 5577.0 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 MP3/6-31G*
ABC
9.58927 1.33918 1.17508

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-31G*

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 0.731
H3 0.000 0.934 -1.070
H4 0.000 -0.934 -1.070

Atom - Atom Distances (Å)
  C1 N2 H3 H4
C11.22741.09621.0962
N21.22742.02912.0291
H31.09622.02911.8678
H41.09622.02911.8678

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 121.577 N2 C1 H4 121.577
H3 C1 H4 116.846
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability