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

using model chemistry: PBE1PBE/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2B2
Energy calculated at PBE1PBE/6-31+G**
 hartrees
Energy at 0K-93.827942
Energy at 298.15K-93.829257
HF Energy-93.827942
Nuclear repulsion energy27.805511
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 PBE1PBE/6-31+G**
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 3394 3242 0.09      
2 A1 1641 1567 43.32      
3 A1 1460 1395 21.83      
4 B1 752 719 200.91      
5 B2 3458 3304 12.40      
6 B2 1029 983 1.26      

Unscaled Zero Point Vibrational Energy (zpe) 5867.6 cm-1
Scaled (by 0.9553) Zero Point Vibrational Energy (zpe) 5605.3 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 PBE1PBE/6-31+G**
ABC
11.37337 1.26179 1.13579

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/6-31+G**

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 0.444
H3 0.000 0.858 1.001
H4 0.000 -0.858 1.001

Atom - Atom Distances (Å)
  C1 N2 H3 H4
C11.29662.04212.0421
N21.29661.02241.0224
H32.04211.02241.7150
H42.04211.02241.7150

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 122.995 C1 N2 H4 122.995
H3 N2 H4 114.011
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.188      
2 N -0.447      
3 H 0.318      
4 H 0.318      


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 3.876 3.876
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -13.443 0.000 0.000
y 0.000 -11.373 0.000
z 0.000 0.000 -14.127
Traceless
 xyz
x -0.693 0.000 0.000
y 0.000 2.412 0.000
z 0.000 0.000 -1.719
Polar
3z2-r2-3.438
x2-y2-2.069
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.242 0.000 0.000
y 0.000 2.966 0.000
z 0.000 0.000 4.095


<r2> (average value of r2) Å2
<r2> 17.323
(<r2>)1/2 4.162