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

using model chemistry: QCISD(T)/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(T)/6-31G*
 hartrees
Energy at 0K-93.716151
Energy at 298.15K-93.717514
HF Energy-93.431783
Nuclear repulsion energy27.237974
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)/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 3024 2901        
2 A1 1692 1623        
3 A1 1416 1358        
4 B1 978 938        
5 B2 3087 2961        
6 B2 963 924        

Unscaled Zero Point Vibrational Energy (zpe) 5579.6 cm-1
Scaled (by 0.9593) Zero Point Vibrational Energy (zpe) 5352.5 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)/6-31G*
ABC
9.51047 1.27134 1.12143

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.513
N2 0.000 0.000 0.750
H3 0.000 0.938 -1.089
H4 0.000 -0.938 -1.089

Atom - Atom Distances (Å)
  C1 N2 H3 H4
C11.26291.10071.1007
N21.26292.06452.0645
H31.10072.06451.8755
H41.10072.06451.8755

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 116.853
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability