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

using model chemistry: CCSD=FULL/cc-pVQZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2B2
Energy calculated at CCSD=FULL/cc-pVQZ
 hartrees
Energy at 0K-93.891362
Energy at 298.15K-93.892738
HF Energy-93.472745
Nuclear repulsion energy27.688576
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 CCSD=FULL/cc-pVQZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 3041 3041 0.03      
2 A1 1745 1745 0.88      
3 A1 1408 1408 14.45      
4 B1 1018 1018 31.93      
5 B2 3113 3113 6.76      
6 B2 964 964 9.95      

Unscaled Zero Point Vibrational Energy (zpe) 5644.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5644.2 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 CCSD=FULL/cc-pVQZ
ABC
9.60762 1.32065 1.16105

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/cc-pVQZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.503
N2 0.000 0.000 0.736
H3 0.000 0.933 -1.066
H4 0.000 -0.933 -1.066

Atom - Atom Distances (Å)
  C1 N2 H3 H4
C11.23971.08971.0897
N21.23972.02982.0298
H31.08972.02981.8660
H41.08972.02981.8660

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 121.103 N2 C1 H4 121.103
H3 C1 H4 117.793
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability