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

using model chemistry: MP4/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 MP4/cc-pVTZ
 hartrees
Energy at 0K-93.814804
Energy at 298.15K-93.816195
HF Energy-93.465352
Nuclear repulsion energy27.920485
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 MP4/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 3017 2924        
2 A1 2033 1970        
3 A1 1406 1362        
4 B1 1128 1093        
5 B2 3080 2985        
6 B2 950 921        

Unscaled Zero Point Vibrational Energy (zpe) 5806.3 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 5627.5 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 MP4/cc-pVTZ
ABC
9.55266 1.35040 1.18314

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/cc-pVTZ

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 0.936 -1.065
H4 0.000 -0.936 -1.065

Atom - Atom Distances (Å)
  C1 N2 H3 H4
C11.22261.09571.0957
N21.22262.02232.0223
H31.09572.02231.8714
H41.09572.02231.8714

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 121.357 N2 C1 H4 121.357
H3 C1 H4 117.285
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability