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

using model chemistry: QCISD(T)/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2B2
Energy calculated at QCISD(T)/cc-pVTZ
 hartrees
Energy at 0K-93.823639
Energy at 298.15K-93.825003
HF Energy-93.466140
Nuclear repulsion energy27.443602
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 QCISD(T)/cc-pVTZ
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 2999 2845        
2 A1 1688 1601        
3 A1 1386 1315        
4 B1 985 935        
5 B2 3065 2908        
6 B2 940 892        

Unscaled Zero Point Vibrational Energy (zpe) 5532.0 cm-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 5247.7 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 QCISD(T)/cc-pVTZ
ABC
9.53874 1.29418 1.13957

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.509
N2 0.000 0.000 0.744
H3 0.000 0.936 -1.077
H4 0.000 -0.936 -1.077

Atom - Atom Distances (Å)
  C1 N2 H3 H4
C11.25241.09541.0954
N21.25242.04752.0475
H31.09542.04751.8727
H41.09542.04751.8727

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 121.263 N2 C1 H4 121.263
H3 C1 H4 117.474
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability