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

using model chemistry: CISD/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 CISD/6-31G*
 hartrees
Energy at 0K-93.684028
Energy at 298.15K-93.685421
HF Energy-93.431762
Nuclear repulsion energy27.621781
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 CISD/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 3110 2879 0.07      
2 A1 1836 1700 0.02      
3 A1 1461 1353 11.63      
4 B1 1087 1007 32.66      
5 B2 3176 2941 15.18      
6 B2 1003 929 8.81      

Unscaled Zero Point Vibrational Energy (zpe) 5836.8 cm-1
Scaled (by 0.9258) Zero Point Vibrational Energy (zpe) 5403.7 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 CISD/6-31G*
ABC
9.60078 1.31329 1.15526

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.503
N2 0.000 0.000 0.738
H3 0.000 0.933 -1.074
H4 0.000 -0.933 -1.074

Atom - Atom Distances (Å)
  C1 N2 H3 H4
C11.24151.09431.0943
N21.24152.03902.0390
H31.09432.03901.8667
H41.09432.03901.8667

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 121.471 N2 C1 H4 121.471
H3 C1 H4 117.059
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability