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

using model chemistry: B3LYP/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2B2
Energy calculated at B3LYP/STO-3G
 hartrees
Energy at 0K-92.692098
Energy at 298.15K-92.693321
HF Energy-92.692098
Nuclear repulsion energy26.716601
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 B3LYP/STO-3G
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 3438 3068 0.02      
2 A1 1755 1566 21.80      
3 A1 1388 1239 36.15      
4 B1 700 625 175.76      
5 B2 3581 3196 1.97      
6 B2 1009 900 0.78      

Unscaled Zero Point Vibrational Energy (zpe) 5935.2 cm-1
Scaled (by 0.8924) Zero Point Vibrational Energy (zpe) 5296.6 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 B3LYP/STO-3G
ABC
11.06148 1.15250 1.04376

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/STO-3G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.892
N2 0.000 0.000 0.461
H3 0.000 0.870 1.062
H4 0.000 -0.870 1.062

Atom - Atom Distances (Å)
  C1 N2 H3 H4
C11.35232.13842.1384
N21.35231.05721.0572
H32.13841.05721.7391
H42.13841.05721.7391

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 124.662 C1 N2 H4 124.662
H3 N2 H4 110.675
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.029      
2 N -0.367      
3 H 0.198      
4 H 0.198      


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 2.961 2.961
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -11.126 0.000 0.000
y 0.000 -9.658 0.000
z 0.000 0.000 -11.948
Traceless
 xyz
x -0.323 0.000 0.000
y 0.000 1.879 0.000
z 0.000 0.000 -1.556
Polar
3z2-r2-3.112
x2-y2-1.468
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.641 0.000 0.000
y 0.000 1.287 0.000
z 0.000 0.000 1.980


<r2> (average value of r2) Å2
<r2> 16.838
(<r2>)1/2 4.103