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

using model chemistry: CCD/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 CCD/cc-pVDZ
 hartrees
Energy at 0K-93.713131
Energy at 298.15K-93.714523
HF Energy-93.439912
Nuclear repulsion energy27.653996
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/cc-pVDZ
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 3063 2930 0.07      
2 A1 1943 1859 3.38      
3 A1 1411 1350 15.70      
4 B1 1121 1073 28.83      
5 B2 3138 3002 12.49      
6 B2 965 923 11.10      

Unscaled Zero Point Vibrational Energy (zpe) 5820.9 cm-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 5568.8 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 CCD/cc-pVDZ
ABC
9.35249 1.32545 1.16092

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.499
N2 0.000 0.000 0.735
H3 0.000 0.946 -1.076
H4 0.000 -0.946 -1.076

Atom - Atom Distances (Å)
  C1 N2 H3 H4
C11.23381.10761.1076
N21.23382.04262.0426
H31.10762.04261.8913
H41.10762.04261.8913

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 121.376 N2 C1 H4 121.376
H3 C1 H4 117.248
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability