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

using model chemistry: BLYP/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 BLYP/3-21G
 hartrees
Energy at 0K-93.378648
Energy at 298.15K-93.379975
HF Energy-93.378648
Nuclear repulsion energy27.235843
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 BLYP/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 3046 3030 26.92      
2 A1 1627 1618 9.78      
3 A1 1312 1305 5.41      
4 B1 809 805 215.77      
5 B2 3029 3013 22.59      
6 B2 1019 1013 2.29      

Unscaled Zero Point Vibrational Energy (zpe) 5421.1 cm-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 5391.3 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 BLYP/3-21G
ABC
11.08230 1.20861 1.08976

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.871
N2 0.000 0.000 0.451
H3 0.000 0.869 1.034
H4 0.000 -0.869 1.034

Atom - Atom Distances (Å)
  C1 N2 H3 H4
C11.32142.09382.0938
N21.32141.04661.0466
H32.09381.04661.7374
H42.09381.04661.7374

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 123.899 C1 N2 H4 123.899
H3 N2 H4 112.202
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.052      
2 N -0.642      
3 H 0.295      
4 H 0.295      


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 3.590 3.590
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -12.589 0.000 0.000
y 0.000 -10.873 0.000
z 0.000 0.000 -13.437
Traceless
 xyz
x -0.434 0.000 0.000
y 0.000 2.139 0.000
z 0.000 0.000 -1.705
Polar
3z2-r2-3.410
x2-y2-1.716
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.185 0.000 0.000
y 0.000 2.199 0.000
z 0.000 0.000 3.375


<r2> (average value of r2) Å2
<r2> 17.302
(<r2>)1/2 4.160