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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-93.695560
Energy at 298.15K-93.696930
HF Energy-93.424678
Nuclear repulsion energy27.381060
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 3127 3127        
2 A1 1708 1708        
3 A1 1437 1437        
4 B1 1009 1009        
5 B2 3219 3219        
6 B2 957 957        

Unscaled Zero Point Vibrational Energy (zpe) 5728.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5728.2 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
9.60423 1.28444 1.13293

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 -0.512
N2 0.000 0.000 0.747
H3 0.000 0.933 -1.076
H4 0.000 -0.933 -1.076

Atom - Atom Distances (Å)
  C1 N2 H3 H4
C11.25881.09031.0903
N21.25882.04772.0477
H31.09032.04771.8663
H41.09032.04771.8663

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 121.147 N2 C1 H4 121.147
H3 C1 H4 117.707
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability