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

using model chemistry: MP4=FULL/6-311G**

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/6-311G**
 hartrees
Energy at 0K-93.793633
Energy at 298.15K-93.795023
HF Energy-93.454694
Nuclear repulsion energy27.827130
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/6-311G**
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 3027 2910        
2 A1 1992 1916        
3 A1 1415 1360        
4 B1 1118 1075        
5 B2 3089 2970        
6 B2 952 915        

Unscaled Zero Point Vibrational Energy (zpe) 5795.9 cm-1
Scaled (by 0.9615) Zero Point Vibrational Energy (zpe) 5572.8 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 MP4=FULL/6-311G**
ABC
9.50685 1.34099 1.17522

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/6-311G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.496
N2 0.000 0.000 0.731
H3 0.000 0.938 -1.071
H4 0.000 -0.938 -1.071

Atom - Atom Distances (Å)
  C1 N2 H3 H4
C11.22621.10021.1002
N21.22622.03082.0308
H31.10022.03081.8759
H41.10022.03081.8759

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 121.511 N2 C1 H4 121.511
H3 C1 H4 116.978
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability