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

using model chemistry: HSEh1PBE/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2B2
Energy calculated at HSEh1PBE/6-31+G**
 hartrees
Energy at 0K-93.883017
Energy at 298.15K 
HF Energy-93.883017
Nuclear repulsion energy27.513754
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 HSEh1PBE/6-31+G**
Rotational Constants (cm-1) from geometry optimized at HSEh1PBE/6-31+G**
ABC
9.49438 1.30402 1.14654

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/6-31+G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.505
N2 0.000 0.000 0.741
H3 0.000 0.939 -1.078
H4 0.000 -0.939 -1.078

Atom - Atom Distances (Å)
  C1 N2 H3 H4
C11.24611.09941.0994
N21.24612.04652.0465
H31.09942.04651.8771
H41.09942.04651.8771

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 121.381 N2 C1 H4 121.381
H3 C1 H4 117.239
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.212      
2 N -0.141      
3 H 0.177      
4 H 0.177      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 -2.558 2.558
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -12.991 0.000 0.000
y 0.000 -11.074 0.000
z 0.000 0.000 -13.030
Traceless
 xyz
x -0.939 0.000 0.000
y 0.000 1.936 0.000
z 0.000 0.000 -0.997
Polar
3z2-r2-1.995
x2-y2-1.917
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.735 0.000 0.000
y 0.000 2.381 0.000
z 0.000 0.000 3.747


<r2> (average value of r2) Å2
<r2> 17.182
(<r2>)1/2 4.145