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/6-31G(2df,p)

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/6-31G(2df,p)
 hartrees
Energy at 0K-93.938703
Energy at 298.15K-93.940007
HF Energy-93.938703
Nuclear repulsion energy27.808868
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/6-31G(2df,p)
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 3324 3208 3.68      
2 A1 1620 1564 24.71      
3 A1 1443 1392 12.70      
4 B1 733 707 146.75      
5 B2 3359 3241 0.03      
6 B2 1012 977 0.25      

Unscaled Zero Point Vibrational Energy (zpe) 5745.3 cm-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 5544.2 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/6-31G(2df,p)
ABC
11.46709 1.26106 1.13612

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.852
N2 0.000 0.000 0.443
H3 0.000 0.854 1.007
H4 0.000 -0.854 1.007

Atom - Atom Distances (Å)
  C1 N2 H3 H4
C11.29522.04662.0466
N21.29521.02381.0238
H32.04661.02381.7080
H42.04661.02381.7080

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 123.473 C1 N2 H4 123.473
H3 N2 H4 113.054
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.217      
2 N -0.306      
3 H 0.261      
4 H 0.261      


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 3.612 3.612
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -12.596 0.000 0.000
y 0.000 -10.858 0.000
z 0.000 0.000 -13.498
Traceless
 xyz
x -0.418 0.000 0.000
y 0.000 2.189 0.000
z 0.000 0.000 -1.771
Polar
3z2-r2-3.542
x2-y2-1.737
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.713 0.000 0.000
y 0.000 2.445 0.000
z 0.000 0.000 3.514


<r2> (average value of r2) Å2
<r2> 16.914
(<r2>)1/2 4.113