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

using model chemistry: ROMP2/cc-pVDZ

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-pVDZ
 hartrees
Energy at 0K-93.696756
Energy at 298.15K-93.698115
HF Energy-93.429521
Nuclear repulsion energy27.225305
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-pVDZ
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 3074 3074        
2 A1 1687 1687        
3 A1 1385 1385        
4 B1 982 982        
5 B2 3167 3167        
6 B2 923 923        

Unscaled Zero Point Vibrational Energy (zpe) 5609.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5609.3 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/cc-pVDZ
ABC
9.32977 1.27529 1.12193

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.513
N2 0.000 0.000 0.749
H3 0.000 0.947 -1.083
H4 0.000 -0.947 -1.083

Atom - Atom Distances (Å)
  C1 N2 H3 H4
C11.26241.10501.1050
N21.26242.06232.0623
H31.10502.06231.8936
H41.10502.06231.8936

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 121.037 N2 C1 H4 121.037
H3 C1 H4 117.926
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability