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

using model chemistry: M06-2X/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 M06-2X/6-31G*
 hartrees
Energy at 0K-93.878489
Energy at 298.15K-93.879797
HF Energy-93.878489
Nuclear repulsion energy27.743992
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 M06-2X/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 3379 3200 0.19      
2 A1 1664 1576 38.88      
3 A1 1468 1390 17.31      
4 B1 737 698 209.48      
5 B2 3434 3252 2.83      
6 B2 1044 988 1.56      

Unscaled Zero Point Vibrational Energy (zpe) 5862.0 cm-1
Scaled (by 0.947) Zero Point Vibrational Energy (zpe) 5551.3 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 M06-2X/6-31G*
ABC
11.40788 1.25471 1.13038

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.855
N2 0.000 0.000 0.445
H3 0.000 0.856 1.008
H4 0.000 -0.856 1.008

Atom - Atom Distances (Å)
  C1 N2 H3 H4
C11.29922.04972.0497
N21.29921.02481.0248
H32.04971.02481.7125
H42.04971.02481.7125

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 123.332 C1 N2 H4 123.332
H3 N2 H4 113.337
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.042      
2 N -0.671      
3 H 0.357      
4 H 0.357      


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 3.596 3.596
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -12.731 0.000 0.000
y 0.000 -10.746 0.000
z 0.000 0.000 -13.320
Traceless
 xyz
x -0.698 0.000 0.000
y 0.000 2.280 0.000
z 0.000 0.000 -1.582
Polar
3z2-r2-3.164
x2-y2-1.985
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.413 0.000 0.000
y 0.000 2.242 0.000
z 0.000 0.000 3.331


<r2> (average value of r2) Å2
<r2> 16.923
(<r2>)1/2 4.114