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All results from a given calculation for CNH2 (Aminomethylidyne radical)

using model chemistry: wB97X-D/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 wB97X-D/3-21G*
 hartrees
Energy at 0K-93.379307
Energy at 298.15K-93.380665
HF Energy-93.379307
Nuclear repulsion energy27.502696
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 wB97X-D/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 3356 3181 0.21      
2 A1 1691 1603 40.68      
3 A1 1392 1319 20.44      
4 B1 874 828 277.99      
5 B2 3416 3238 4.03      
6 B2 1070 1014 1.77      

Unscaled Zero Point Vibrational Energy (zpe) 5899.1 cm-1
Scaled (by 0.9478) Zero Point Vibrational Energy (zpe) 5591.2 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 wB97X-D/3-21G*
ABC
11.30778 1.22800 1.10770

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/3-21G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.863
N2 0.000 0.000 0.451
H3 0.000 0.861 1.009
H4 0.000 -0.861 1.009

Atom - Atom Distances (Å)
  C1 N2 H3 H4
C11.31452.06042.0604
N21.31451.02541.0254
H32.06041.02541.7212
H42.06041.02541.7212

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 122.935 C1 N2 H4 122.935
H3 N2 H4 114.131
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.074      
2 N -0.756      
3 H 0.341      
4 H 0.341      


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 3.729 3.729
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -12.600 0.000 0.000
y 0.000 -10.647 0.000
z 0.000 0.000 -13.436
Traceless
 xyz
x -0.558 0.000 0.000
y 0.000 2.371 0.000
z 0.000 0.000 -1.813
Polar
3z2-r2-3.626
x2-y2-1.953
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.193 0.000 0.000
y 0.000 2.004 0.000
z 0.000 0.000 3.015


<r2> (average value of r2) Å2
<r2> 17.066
(<r2>)1/2 4.131