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

using model chemistry: M06-2X/aug-cc-pVTZ

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/aug-cc-pVTZ
 hartrees
Energy at 0K-93.926638
Energy at 298.15K-93.927954
HF Energy-93.926638
Nuclear repulsion energy27.947239
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/aug-cc-pVTZ
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 3368 3219 0.04      
2 A1 1622 1550 51.78      
3 A1 1458 1393 17.49      
4 B1 747 714 158.86      
5 B2 3433 3281 17.45      
6 B2 1032 986 0.15      

Unscaled Zero Point Vibrational Energy (zpe) 5829.5 cm-1
Scaled (by 0.9557) Zero Point Vibrational Energy (zpe) 5571.3 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/aug-cc-pVTZ
ABC
11.37216 1.27826 1.14910

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/aug-cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.847
N2 0.000 0.000 0.442
H3 0.000 0.858 0.995
H4 0.000 -0.858 0.995

Atom - Atom Distances (Å)
  C1 N2 H3 H4
C11.28822.03132.0313
N21.28821.02051.0205
H32.03131.02051.7151
H42.03131.02051.7151

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 122.823 C1 N2 H4 122.823
H3 N2 H4 114.355
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.415      
2 N -0.081      
3 H 0.248      
4 H 0.248      


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 3.747 3.747
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -13.371 0.000 0.000
y 0.000 -11.506 0.000
z 0.000 0.000 -14.155
Traceless
 xyz
x -0.541 0.000 0.000
y 0.000 2.258 0.000
z 0.000 0.000 -1.717
Polar
3z2-r2-3.434
x2-y2-1.865
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.735 0.000 0.000
y 0.000 3.462 0.000
z 0.000 0.000 4.286


<r2> (average value of r2) Å2
<r2> 17.242
(<r2>)1/2 4.152