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

using model chemistry: ROMP2/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2B2
Energy calculated at ROMP2/3-21G
 hartrees
Energy at 0K-93.071493
Energy at 298.15K-93.072874
HF Energy-92.893664
Nuclear repulsion energy27.098606
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 ROMP2/3-21G
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 3074 3074        
2 A1 1584 1584        
3 A1 1455 1455        
4 B1 1036 1036        
5 B2 3146 3146        
6 B2 990 990        

Unscaled Zero Point Vibrational Energy (zpe) 5642.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5642.4 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 ROMP2/3-21G
ABC
9.72663 1.24847 1.10645

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROMP2/3-21G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.518
N2 0.000 0.000 0.757
H3 0.000 0.927 -1.096
H4 0.000 -0.927 -1.096

Atom - Atom Distances (Å)
  C1 N2 H3 H4
C11.27531.09281.0928
N21.27532.07252.0725
H31.09282.07251.8546
H41.09282.07251.8546

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 121.946 N2 C1 H4 121.946
H3 C1 H4 116.107
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability