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

using model chemistry: CCD/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2B2
Energy calculated at CCD/6-31+G**
 hartrees
Energy at 0K-93.716809
Energy at 298.15K-93.718210
HF Energy-93.438443
Nuclear repulsion energy27.802783
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 CCD/6-31+G**
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 3116 2937 0.28      
2 A1 1959 1846 6.23      
3 A1 1458 1373 13.33      
4 B1 1143 1077 35.88      
5 B2 3195 3010 10.47      
6 B2 995 937 10.78      

Unscaled Zero Point Vibrational Energy (zpe) 5932.4 cm-1
Scaled (by 0.9423) Zero Point Vibrational Energy (zpe) 5590.1 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 CCD/6-31+G**
ABC
9.59583 1.33480 1.17180

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.499
N2 0.000 0.000 0.732
H3 0.000 0.934 -1.065
H4 0.000 -0.934 -1.065

Atom - Atom Distances (Å)
  C1 N2 H3 H4
C11.23161.09171.0917
N21.23162.02562.0256
H31.09172.02561.8672
H41.09172.02561.8672

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 121.226 N2 C1 H4 121.226
H3 C1 H4 117.549
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability