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

using model chemistry: MP2=FULL/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 MP2=FULL/6-31+G**
 hartrees
Energy at 0K-93.701509
Energy at 298.15K-93.702910
HF Energy-93.437748
Nuclear repulsion energy27.954553
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/6-31+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 3120 2930 0.05      
2 A1 2081 1955 18.92      
3 A1 1453 1364 17.06      
4 B1 1172 1101 38.03      
5 B2 3200 3006 7.21      
6 B2 976 917 8.57      

Unscaled Zero Point Vibrational Energy (zpe) 6000.9 cm-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 5636.1 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 MP2=FULL/6-31+G**
ABC
9.61947 1.35224 1.18558

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31+G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.495
N2 0.000 0.000 0.728
H3 0.000 0.932 -1.062
H4 0.000 -0.932 -1.062

Atom - Atom Distances (Å)
  C1 N2 H3 H4
C11.22251.09121.0912
N21.22252.01772.0177
H31.09122.01771.8649
H41.09122.01771.8649

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 121.294 N2 C1 H4 121.294
H3 C1 H4 117.412
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability