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

using model chemistry: TPSSh/aug-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 TPSSh/aug-cc-pVTZ
 hartrees
Energy at 0K-94.023334
Energy at 298.15K-94.024697
HF Energy-94.023334
Nuclear repulsion energy27.572938
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 TPSSh/aug-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 2966 2863 0.41      
2 A1 1702 1643 1.06      
3 A1 1384 1336 14.87      
4 B1 991 956 35.23      
5 B2 3021 2916 10.75      
6 B2 930 898 8.80      

Unscaled Zero Point Vibrational Energy (zpe) 5496.9 cm-1
Scaled (by 0.9652) Zero Point Vibrational Energy (zpe) 5305.6 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 TPSSh/aug-cc-pVTZ
ABC
9.53826 1.30961 1.15151

See section I.F.4 to change rotational constant units
Geometric Data calculated at TPSSh/aug-cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.504
N2 0.000 0.000 0.739
H3 0.000 0.936 -1.077
H4 0.000 -0.936 -1.077

Atom - Atom Distances (Å)
  C1 N2 H3 H4
C11.24301.09791.0979
N21.24302.04332.0433
H31.09792.04331.8728
H41.09792.04331.8728

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 121.471 N2 C1 H4 121.471
H3 C1 H4 117.057
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability