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

using model chemistry: CISD/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 CISD/3-21G*
 hartrees
Energy at 0K-93.078064
Energy at 298.15K-93.079457
HF Energy-92.905729
Nuclear repulsion energy27.349540
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/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 3048 2849 0.27      
2 A1 1651 1542 3.80      
3 A1 1476 1379 7.63      
4 B1 1073 1002 48.82      
5 B2 3100 2897 19.19      
6 B2 1016 949 6.56      

Unscaled Zero Point Vibrational Energy (zpe) 5681.8 cm-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 5309.1 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/3-21G*
ABC
9.75462 1.27699 1.12917

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.509
N2 0.000 0.000 0.749
H3 0.000 0.926 -1.093
H4 0.000 -0.926 -1.093

Atom - Atom Distances (Å)
  C1 N2 H3 H4
C11.25811.09431.0943
N21.25812.06102.0610
H31.09432.06101.8519
H41.09432.06101.8519

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 122.205 N2 C1 H4 122.205
H3 C1 H4 115.589
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability