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

using model chemistry: CCSD(T)=FULL/aug-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(T)=FULL/aug-cc-pVQZ
 hartrees
Energy at 0K-93.911578
Energy at 298.15K-93.912938
HF Energy-93.473081
Nuclear repulsion energy27.596520
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(T)=FULL/aug-cc-pVQZ
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 2994 2868        
2 A1 1712 1640        
3 A1 1366 1308        
4 B1 978 937        
5 B2 3068 2939        
6 B2 936 897        

Unscaled Zero Point Vibrational Energy (zpe) 5526.5 cm-1
Scaled (by 0.958) Zero Point Vibrational Energy (zpe) 5294.4 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(T)=FULL/aug-cc-pVQZ
ABC
9.56280 1.31136 1.15322

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.505
N2 0.000 0.000 0.739
H3 0.000 0.935 -1.071
H4 0.000 -0.935 -1.071

Atom - Atom Distances (Å)
  C1 N2 H3 H4
C11.24391.09291.0929
N21.24392.03692.0369
H31.09292.03691.8704
H41.09292.03691.8704

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 121.166 N2 C1 H4 121.166
H3 C1 H4 117.668
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability