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

using model chemistry: B3LYP/6-31G**

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**
 hartrees
Energy at 0K-93.933705
Energy at 298.15K-93.935003
HF Energy-93.933705
Nuclear repulsion energy27.722221
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**
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 3319 3189 6.06      
2 A1 1629 1565 25.36      
3 A1 1435 1379 11.90      
4 B1 722 694 184.37      
5 B2 3358 3227 0.38      
6 B2 1015 976 1.13      

Unscaled Zero Point Vibrational Energy (zpe) 5739.4 cm-1
Scaled (by 0.9608) Zero Point Vibrational Energy (zpe) 5514.4 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**
ABC
11.40212 1.25272 1.12871

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-31G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.855
N2 0.000 0.000 0.445
H3 0.000 0.856 1.010
H4 0.000 -0.856 1.010

Atom - Atom Distances (Å)
  C1 N2 H3 H4
C11.29982.05222.0522
N21.29981.02611.0261
H32.05221.02611.7129
H42.05221.02611.7129

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 123.420 C1 N2 H4 123.420
H3 N2 H4 113.161
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.066      
2 N -0.479      
3 H 0.273      
4 H 0.273      


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 3.574 3.574
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -12.597 0.000 0.000
y 0.000 -10.775 0.000
z 0.000 0.000 -13.398
Traceless
 xyz
x -0.511 0.000 0.000
y 0.000 2.223 0.000
z 0.000 0.000 -1.712
Polar
3z2-r2-3.424
x2-y2-1.822
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.445 0.000 0.000
y 0.000 2.309 0.000
z 0.000 0.000 3.459


<r2> (average value of r2) Å2
<r2> 16.933
(<r2>)1/2 4.115