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

using model chemistry: wB97X-D/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 wB97X-D/cc-pVTZ
 hartrees
Energy at 0K-93.933500
Energy at 298.15K-93.934816
HF Energy-93.933500
Nuclear repulsion energy27.958939
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/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 3390 3241 0.36      
2 A1 1628 1557 45.97      
3 A1 1458 1394 13.41      
4 B1 746 713 159.54      
5 B2 3453 3301 7.15      
6 B2 1033 987 0.01      

Unscaled Zero Point Vibrational Energy (zpe) 5854.3 cm-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 5596.7 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/cc-pVTZ
ABC
11.40673 1.27835 1.14952

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.848
N2 0.000 0.000 0.444
H3 0.000 0.857 0.991
H4 0.000 -0.857 0.991

Atom - Atom Distances (Å)
  C1 N2 H3 H4
C11.29212.02922.0292
N21.29211.01701.0170
H32.02921.01701.7146
H42.02921.01701.7146

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 122.547 C1 N2 H4 122.547
H3 N2 H4 114.906
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.292      
2 N -0.031      
3 H 0.162      
4 H 0.162      


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 3.794 3.794
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -12.964 0.000 0.000
y 0.000 -11.104 0.000
z 0.000 0.000 -13.926
Traceless
 xyz
x -0.450 0.000 0.000
y 0.000 2.342 0.000
z 0.000 0.000 -1.892
Polar
3z2-r2-3.784
x2-y2-1.861
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.098 0.000 0.000
y 0.000 2.759 0.000
z 0.000 0.000 3.789


<r2> (average value of r2) Å2
<r2> 17.019
(<r2>)1/2 4.125