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

using model chemistry: MP4=FULL/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2B2
Energy calculated at MP4=FULL/3-21G
 hartrees
Energy at 0K-93.088487
Energy at 298.15K-93.089890
HF Energy-92.904500
Nuclear repulsion energy27.591174
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 MP4=FULL/3-21G
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 3002 2938        
2 A1 1790 1752        
3 A1 1479 1448        
4 B1 1144 1119        
5 B2 3047 2982        
6 B2 1002 981        

Unscaled Zero Point Vibrational Energy (zpe) 5731.6 cm-1
Scaled (by 0.9788) Zero Point Vibrational Energy (zpe) 5610.1 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 MP4=FULL/3-21G
ABC
9.74844 1.30589 1.15162

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/3-21G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.500
N2 0.000 0.000 0.740
H3 0.000 0.926 -1.092
H4 0.000 -0.926 -1.092

Atom - Atom Distances (Å)
  C1 N2 H3 H4
C11.24031.09921.0992
N21.24032.05292.0529
H31.09922.05291.8525
H41.09922.05291.8525

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 122.575 N2 C1 H4 122.575
H3 C1 H4 114.850
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability