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

using model chemistry: CBS-Q

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2B2
Energy calculated at CBS-Q
 hartrees
Energy at 0K-93.826583
Energy at 298.15K-93.822704
HF Energy-93.432098
Nuclear repulsion energy27.421933
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 CBS-Q
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 3215 3215 0.15      
2 A1 1628 1628 12.74      
3 A1 1435 1435 0.28      
4 B1 1022 1022 30.29      
5 B2 3302 3302 15.25      
6 B2 1064 1064 15.01      

Unscaled Zero Point Vibrational Energy (zpe) 5832.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5832.6 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 CBS-Q
ABC
9.53025 1.34905 1.18177

See section I.F.4 to change rotational constant units
Geometric Data calculated at CBS-Q

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 0.746
H3 0.000 0.932 -1.070
H4 0.000 -0.932 -1.070

Atom - Atom Distances (Å)
  C1 N2 H3 H4
C11.25921.08551.0855
N21.25922.04072.0407
H31.08552.04071.8645
H41.08552.04071.8645

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 120.817 N2 C1 H4 120.817
H3 C1 H4 118.366
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability