return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: TPSSh/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 TPSSh/6-31G**
 hartrees
Energy at 0K-93.989040
Energy at 298.15K-93.990401
HF Energy-93.989040
Nuclear repulsion energy27.411693
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 TPSSh/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 3000 2876 0.26      
2 A1 1718 1647 0.74      
3 A1 1404 1346 10.38      
4 B1 990 949 34.21      
5 B2 3058 2932 18.21      
6 B2 937 898 6.35      

Unscaled Zero Point Vibrational Energy (zpe) 5553.6 cm-1
Scaled (by 0.9587) Zero Point Vibrational Energy (zpe) 5324.2 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 TPSSh/6-31G**
ABC
9.56468 1.28995 1.13666

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.507
N2 0.000 0.000 0.745
H3 0.000 0.935 -1.085
H4 0.000 -0.935 -1.085

Atom - Atom Distances (Å)
  C1 N2 H3 H4
C11.25231.09921.0992
N21.25232.05522.0552
H31.09922.05521.8702
H41.09922.05521.8702

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 121.715 N2 C1 H4 121.715
H3 C1 H4 116.569
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability