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All results from a given calculation for CNH2 (Aminomethylidyne 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-93.836350
Energy at 298.15K 
HF Energy-93.836350
Nuclear repulsion energy27.807230
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
11.37698 1.26192 1.13592

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 -0.852
N2 0.000 0.000 0.444
H3 0.000 0.857 1.001
H4 0.000 -0.857 1.001

Atom - Atom Distances (Å)
  C1 N2 H3 H4
C11.29652.04212.0421
N21.29651.02241.0224
H32.04211.02241.7148
H42.04211.02241.7148

picture of Aminomethylidyne radical state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H3 123.005 C1 N2 H4 123.005
H3 N2 H4 113.990
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 -0.186      
2 N -0.446      
3 H 0.316      
4 H 0.316      


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 3.869 3.869
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -13.439 0.000 0.000
y 0.000 -11.373 0.000
z 0.000 0.000 -14.127
Traceless
 xyz
x -0.689 0.000 0.000
y 0.000 2.410 0.000
z 0.000 0.000 -1.721
Polar
3z2-r2-3.443
x2-y2-2.066
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.246 0.000 0.000
y 0.000 2.973 0.000
z 0.000 0.000 4.101


<r2> (average value of r2) Å2
<r2> 17.321
(<r2>)1/2 4.162