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

using model chemistry: ROMP2/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-93.785382
Energy at 298.15K-93.786747
HF Energy-93.455661
Nuclear repulsion energy27.538355
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/cc-pVTZ
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 3062 3062        
2 A1 1688 1688        
3 A1 1397 1397        
4 B1 999 999        
5 B2 3148 3148        
6 B2 933 933        

Unscaled Zero Point Vibrational Energy (zpe) 5613.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5613.8 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/cc-pVTZ
ABC
9.53351 1.30513 1.14798

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROMP2/cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.508
N2 0.000 0.000 0.741
H3 0.000 0.937 -1.068
H4 0.000 -0.937 -1.068

Atom - Atom Distances (Å)
  C1 N2 H3 H4
C11.24881.09091.0909
N21.24882.03632.0363
H31.09092.03631.8732
H41.09092.03631.8732

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 120.846 N2 C1 H4 120.846
H3 C1 H4 118.307
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability