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

using model chemistry: CCD/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 CCD/6-31G*
 hartrees
Energy at 0K-93.694687
Energy at 298.15K-93.696086
HF Energy-93.431039
Nuclear repulsion energy27.778401
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/6-31G*
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 3078 2914 0.15      
2 A1 1965 1860 4.32      
3 A1 1453 1375 14.46      
4 B1 1139 1078 31.51      
5 B2 3144 2976 14.64      
6 B2 997 943 8.58      

Unscaled Zero Point Vibrational Energy (zpe) 5887.8 cm-1
Scaled (by 0.9465) 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 CCD/6-31G*
ABC
9.55541 1.33351 1.17020

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/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 0.733
H3 0.000 0.936 -1.072
H4 0.000 -0.936 -1.072

Atom - Atom Distances (Å)
  C1 N2 H3 H4
C11.23011.09801.0980
N21.23012.03292.0329
H31.09802.03291.8711
H41.09802.03291.8711

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 121.567 N2 C1 H4 121.567
H3 C1 H4 116.867
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability