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

using model chemistry: MP4=FULL/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 MP4=FULL/6-31G*
 hartrees
Energy at 0K-93.712802
Energy at 298.15K-93.714195
HF Energy-93.430962
Nuclear repulsion energy27.752818
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 MP4=FULL/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 3050 2933        
2 A1 1999 1922        
3 A1 1441 1385        
4 B1 1129 1086        
5 B2 3110 2990        
6 B2 975 938        

Unscaled Zero Point Vibrational Energy (zpe) 5851.8 cm-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 5627.1 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 MP4=FULL/6-31G*
ABC
9.56033 1.33050 1.16796

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.497
N2 0.000 0.000 0.734
H3 0.000 0.935 -1.076
H4 0.000 -0.935 -1.076

Atom - Atom Distances (Å)
  C1 N2 H3 H4
C11.23051.10021.1002
N21.23052.03722.0372
H31.10022.03721.8706
H41.10022.03721.8706

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 121.772 N2 C1 H4 121.772
H3 C1 H4 116.456
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability