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

using model chemistry: ROMP2/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2B2
Energy calculated at ROMP2/6-31G
 hartrees
Energy at 0K-93.558668
Energy at 298.15K-93.560050
HF Energy-93.378911
Nuclear repulsion energy26.970098
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 ROMP2/6-31G
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 3087 3087        
2 A1 1616 1616        
3 A1 1452 1452        
4 B1 1034 1034        
5 B2 3175 3175        
6 B2 999 999        

Unscaled Zero Point Vibrational Energy (zpe) 5680.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5680.3 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 ROMP2/6-31G
ABC
9.57211 1.23798 1.09620

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROMP2/6-31G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.522
N2 0.000 0.000 0.760
H3 0.000 0.935 -1.094
H4 0.000 -0.935 -1.094

Atom - Atom Distances (Å)
  C1 N2 H3 H4
C11.28291.09561.0956
N21.28292.07672.0767
H31.09562.07671.8695
H41.09562.07671.8695

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 121.443 N2 C1 H4 121.443
H3 C1 H4 117.115
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability