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

using model chemistry: TPSSh/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 TPSSh/6-31G*
 hartrees
Energy at 0K-93.986369
Energy at 298.15K-93.987731
HF Energy-93.986369
Nuclear repulsion energy27.406367
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/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 3013 2890 0.43      
2 A1 1720 1650 0.69      
3 A1 1416 1359 9.63      
4 B1 989 949 34.80      
5 B2 3067 2943 19.64      
6 B2 948 909 6.28      

Unscaled Zero Point Vibrational Energy (zpe) 5576.0 cm-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 5349.6 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/6-31G*
ABC
9.56299 1.28940 1.13620

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.507
N2 0.000 0.000 0.745
H3 0.000 0.935 -1.086
H4 0.000 -0.935 -1.086

Atom - Atom Distances (Å)
  C1 N2 H3 H4
C11.25261.09951.0995
N21.25262.05572.0557
H31.09952.05571.8704
H41.09952.05571.8704

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 121.725 N2 C1 H4 121.725
H3 C1 H4 116.549
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability