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

using model chemistry: CCD/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 CCD/6-311G**
 hartrees
Energy at 0K-93.742028
Energy at 298.15K-93.743426
HF Energy-93.454774
Nuclear repulsion energy27.852684
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 CCD/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 3054 2917 0.25      
2 A1 1953 1865 4.55      
3 A1 1434 1369 16.91      
4 B1 1128 1078 29.80      
5 B2 3123 2983 12.94      
6 B2 978 934 11.49      

Unscaled Zero Point Vibrational Energy (zpe) 5835.0 cm-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 5573.0 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 CCD/6-311G**
ABC
9.50744 1.34384 1.17742

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/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 0.730
H3 0.000 0.938 -1.066
H4 0.000 -0.938 -1.066

Atom - Atom Distances (Å)
  C1 N2 H3 H4
C11.22601.09761.0976
N21.22602.02632.0263
H31.09762.02631.8758
H41.09762.02631.8758

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 121.298 N2 C1 H4 121.298
H3 C1 H4 117.404
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability