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

using model chemistry: QCISD/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 QCISD/6-31G*
 hartrees
Energy at 0K-93.707490
Energy at 298.15K-93.708859
HF Energy-93.431890
Nuclear repulsion energy27.306658
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/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 3047 2902 0.08      
2 A1 1715 1634 1.09      
3 A1 1426 1358 8.99      
4 B1 997 950 33.85      
5 B2 3110 2962 16.41      
6 B2 974 927 7.06      

Unscaled Zero Point Vibrational Energy (zpe) 5634.7 cm-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 5365.9 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/6-31G*
ABC
9.54007 1.27832 1.12727

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.511
N2 0.000 0.000 0.748
H3 0.000 0.936 -1.086
H4 0.000 -0.936 -1.086

Atom - Atom Distances (Å)
  C1 N2 H3 H4
C11.25931.09901.0990
N21.25932.05982.0598
H31.09902.05981.8726
H41.09902.05981.8726

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 121.574 N2 C1 H4 121.574
H3 C1 H4 116.852
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability