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

using model chemistry: MP2/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2B2
Energy calculated at MP2/6-31G*
 hartrees
Energy at 0K-93.670725
Energy at 298.15K-93.672125
HF Energy-93.430465
Nuclear repulsion energy27.917774
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 MP2/6-31G*
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 3097 2920 0.00      
2 A1 2078 1959 13.28      
3 A1 1459 1376 17.04      
4 B1 1173 1106 32.23      
5 B2 3165 2985 11.27      
6 B2 985 929 7.11      

Unscaled Zero Point Vibrational Energy (zpe) 5977.9 cm-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 5637.2 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 MP2/6-31G*
ABC
9.60146 1.34867 1.18256

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.494
N2 0.000 0.000 0.726
H3 0.000 0.938 -1.056
H4 0.000 -0.938 -1.056

Atom - Atom Distances (Å)
  C1 N2 H3 H4
C11.22011.09331.0933
N21.22012.01382.0138
H31.09332.01381.8757
H41.09332.01381.8757

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 120.928 N2 C1 H4 120.928
H3 C1 H4 118.143
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability