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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-93.853693
Energy at 298.15K-93.855060
HF Energy-93.853693
Nuclear repulsion energy27.497886
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 3423 3423 0.37      
2 A1 1696 1696 47.41      
3 A1 1418 1418 34.70      
4 B1 897 897 312.15      
5 B2 3500 3500 4.38      
6 B2 1081 1081 3.96      

Unscaled Zero Point Vibrational Energy (zpe) 6007.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6007.3 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
11.42021 1.22336 1.10499

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 -0.866
N2 0.000 0.000 0.453
H3 0.000 0.856 1.010
H4 0.000 -0.856 1.010

Atom - Atom Distances (Å)
  C1 N2 H3 H4
C11.31872.06192.0619
N21.31871.02121.0212
H32.06191.02121.7115
H42.06191.02121.7115

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 123.067 C1 N2 H4 123.067
H3 N2 H4 113.865
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 0.039      
2 N -0.738      
3 H 0.350      
4 H 0.350      


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 3.595 3.595
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -12.829 0.000 0.000
y 0.000 -10.782 0.000
z 0.000 0.000 -13.549
Traceless
 xyz
x -0.663 0.000 0.000
y 0.000 2.407 0.000
z 0.000 0.000 -1.744
Polar
3z2-r2-3.488
x2-y2-2.047
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.317 0.000 0.000
y 0.000 2.177 0.000
z 0.000 0.000 3.312


<r2> (average value of r2) Å2
<r2> 17.175
(<r2>)1/2 4.144