return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: B3LYP/6-311G*

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/6-311G*
 hartrees
Energy at 0K-93.956550
Energy at 298.15K-93.957862
HF Energy-93.956550
Nuclear repulsion energy27.837532
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/6-311G*
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 3313 3202 9.06      
2 A1 1666 1610 28.58      
3 A1 1441 1392 11.65      
4 B1 739 714 195.81      
5 B2 3345 3233 0.75      
6 B2 1048 1012 1.20      

Unscaled Zero Point Vibrational Energy (zpe) 5775.6 cm-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 5581.0 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/6-311G*
ABC
11.39415 1.26622 1.13958

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.851
N2 0.000 0.000 0.442
H3 0.000 0.857 1.004
H4 0.000 -0.857 1.004

Atom - Atom Distances (Å)
  C1 N2 H3 H4
C11.29292.04332.0433
N21.29291.02471.0247
H32.04331.02471.7135
H42.04331.02471.7135

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 123.268 C1 N2 H4 123.268
H3 N2 H4 113.464
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.097      
2 N -0.575      
3 H 0.336      
4 H 0.336      


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 3.719 3.719
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -13.026 0.000 0.000
y 0.000 -11.082 0.000
z 0.000 0.000 -13.801
Traceless
 xyz
x -0.585 0.000 0.000
y 0.000 2.332 0.000
z 0.000 0.000 -1.747
Polar
3z2-r2-3.494
x2-y2-1.944
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.686 0.000 0.000
y 0.000 2.489 0.000
z 0.000 0.000 3.656


<r2> (average value of r2) Å2
<r2> 17.088
(<r2>)1/2 4.134