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

using model chemistry: QCISD/6-31G(2df,p)

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/6-31G(2df,p)
 hartrees
Energy at 0K-93.767618
Energy at 298.15K-93.768989
HF Energy-93.441314
Nuclear repulsion energy27.461687
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/6-31G(2df,p)
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 3057 2896 0.03      
2 A1 1724 1634 0.68      
3 A1 1407 1333 11.78      
4 B1 1009 956 28.26      
5 B2 3125 2961 8.50      
6 B2 958 907 7.60      

Unscaled Zero Point Vibrational Energy (zpe) 5640.3 cm-1
Scaled (by 0.9474) Zero Point Vibrational Energy (zpe) 5343.6 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 QCISD/6-31G(2df,p)
ABC
9.58007 1.29503 1.14082

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.508
N2 0.000 0.000 0.743
H3 0.000 0.934 -1.079
H4 0.000 -0.934 -1.079

Atom - Atom Distances (Å)
  C1 N2 H3 H4
C11.25131.09511.0951
N21.25132.04802.0480
H31.09512.04801.8687
H41.09512.04801.8687

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 121.440 N2 C1 H4 121.440
H3 C1 H4 117.120
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability