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

using model chemistry: QCISD(T)/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 QCISD(T)/cc-pVDZ
 hartrees
Energy at 0K-93.734604
Energy at 298.15K-93.735958
HF Energy-93.440384
Nuclear repulsion energy27.118280
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-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 3010 2869        
2 A1 1679 1600        
3 A1 1373 1309        
4 B1 962 916        
5 B2 3081 2936        
6 B2 927 884        

Unscaled Zero Point Vibrational Energy (zpe) 5515.5 cm-1
Scaled (by 0.9531) Zero Point Vibrational Energy (zpe) 5256.8 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 QCISD(T)/cc-pVDZ
ABC
9.32677 1.26345 1.11272

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.514
N2 0.000 0.000 0.753
H3 0.000 0.947 -1.093
H4 0.000 -0.947 -1.093

Atom - Atom Distances (Å)
  C1 N2 H3 H4
C11.26651.11021.1102
N21.26652.07482.0748
H31.11022.07481.8939
H41.11022.07481.8939

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 121.469 N2 C1 H4 121.469
H3 C1 H4 117.062
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability