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

using model chemistry: MP2/Def2TZVPP

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/Def2TZVPP
 hartrees
Energy at 0K-93.778959
Energy at 298.15K-93.780354
HF Energy-93.468310
Nuclear repulsion energy28.105919
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/Def2TZVPP
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 3059 2911 0.21      
2 A1 2134 2031 29.70      
3 A1 1421 1352 23.48      
4 B1 1160 1104 30.26      
5 B2 3132 2980 5.57      
6 B2 953 907 9.76      

Unscaled Zero Point Vibrational Energy (zpe) 5929.6 cm-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 5642.0 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/Def2TZVPP
ABC
9.56014 1.37244 1.20015

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/Def2TZVPP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.490
N2 0.000 0.000 0.718
H3 0.000 0.938 -1.043
H4 0.000 -0.938 -1.043

Atom - Atom Distances (Å)
  C1 N2 H3 H4
C11.20771.08861.0886
N21.20771.99491.9949
H31.08861.99491.8750
H41.08861.99491.8750

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 120.546 N2 C1 H4 120.546
H3 C1 H4 118.908
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability