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

using model chemistry: MP2=FULL/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2B2
Energy calculated at MP2=FULL/6-311G*
 hartrees
Energy at 0K-93.741368
Energy at 298.15K-93.742766
HF Energy-93.450509
Nuclear repulsion energy28.011110
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 MP2=FULL/6-311G*
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 3060 2898 0.13      
2 A1 2081 1971 15.26      
3 A1 1438 1362 22.09      
4 B1 1152 1091 34.72      
5 B2 3132 2966 10.99      
6 B2 975 923 7.52      

Unscaled Zero Point Vibrational Energy (zpe) 5918.7 cm-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 5605.6 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 MP2=FULL/6-311G*
ABC
9.54769 1.36155 1.19162

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.492
N2 0.000 0.000 0.725
H3 0.000 0.936 -1.063
H4 0.000 -0.936 -1.063

Atom - Atom Distances (Å)
  C1 N2 H3 H4
C11.21671.09671.0967
N21.21672.01842.0184
H31.09672.01841.8719
H41.09672.01841.8719

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 121.415 N2 C1 H4 121.415
H3 C1 H4 117.170
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability