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

using model chemistry: CCD/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 CCD/6-31G
 hartrees
Energy at 0K-93.566058
Energy at 298.15K-93.567461
HF Energy-93.391407
Nuclear repulsion energy27.439355
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 CCD/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 3052 2929 0.20      
2 A1 1715 1645 1.37      
3 A1 1464 1405 11.80      
4 B1 1142 1096 48.78      
5 B2 3122 2996 16.63      
6 B2 1026 984 8.81      

Unscaled Zero Point Vibrational Energy (zpe) 5760.5 cm-1
Scaled (by 0.9595) Zero Point Vibrational Energy (zpe) 5527.2 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 CCD/6-31G
ABC
9.57573 1.29290 1.13910

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.506
N2 0.000 0.000 0.744
H3 0.000 0.935 -1.085
H4 0.000 -0.935 -1.085

Atom - Atom Distances (Å)
  C1 N2 H3 H4
C11.25051.09931.0993
N21.25052.05432.0543
H31.09932.05431.8691
H41.09932.05431.8691

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 121.777 N2 C1 H4 121.777
H3 C1 H4 116.446
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability