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

using model chemistry: MP2/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-93.776615
Energy at 298.15K-93.778011
HF Energy-93.464723
Nuclear repulsion energy28.099724
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/cc-pVTZ
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 2905 0.25      
2 A1 2132 2025 26.53      
3 A1 1417 1346 23.65      
4 B1 1164 1105 30.47      
5 B2 3129 2971 6.44      
6 B2 953 905 9.61      

Unscaled Zero Point Vibrational Energy (zpe) 5927.2 cm-1
Scaled (by 0.9495) Zero Point Vibrational Energy (zpe) 5627.9 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/cc-pVTZ
ABC
9.58263 1.37097 1.19938

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.491
N2 0.000 0.000 0.723
H3 0.000 0.934 -1.057
H4 0.000 -0.934 -1.057

Atom - Atom Distances (Å)
  C1 N2 H3 H4
C11.21331.09261.0926
N21.21332.01012.0101
H31.09262.01011.8684
H41.09262.01011.8684

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 121.235 N2 C1 H4 121.235
H3 C1 H4 117.529
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability