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

using model chemistry: MP2/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2B2
Energy calculated at MP2/3-21G*
 hartrees
Energy at 0K-93.059685
Energy at 298.15K-93.061095
HF Energy-92.904102
Nuclear repulsion energy27.746174
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 MP2/3-21G*
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 3061 2912 1.15      
2 A1 1810 1722 0.34      
3 A1 1503 1430 13.82      
4 B1 1186 1128 52.98      
5 B2 3114 2963 16.22      
6 B2 1019 969 5.66      

Unscaled Zero Point Vibrational Energy (zpe) 5846.6 cm-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 5561.9 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 MP2/3-21G*
ABC
9.81150 1.32195 1.16499

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/3-21G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.497
N2 0.000 0.000 0.736
H3 0.000 0.923 -1.084
H4 0.000 -0.923 -1.084

Atom - Atom Distances (Å)
  C1 N2 H3 H4
C11.23291.09431.0943
N21.23292.04112.0411
H31.09432.04111.8465
H41.09432.04111.8465

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 122.468 N2 C1 H4 122.468
H3 C1 H4 115.064
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability