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

using model chemistry: B1B95/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2B2
Energy calculated at B1B95/6-311G*
 hartrees
Energy at 0K-93.907315
Energy at 298.15K-93.908632
HF Energy-93.907315
Nuclear repulsion energy27.929660
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 B1B95/6-311G*
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 3366 3227 4.95      
2 A1 1674 1605 33.91      
3 A1 1464 1403 12.78      
4 B1 750 719 200.23      
5 B2 3412 3271 0.02      
6 B2 1045 1001 1.36      

Unscaled Zero Point Vibrational Energy (zpe) 5855.5 cm-1
Scaled (by 0.9586) Zero Point Vibrational Energy (zpe) 5613.1 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 B1B95/6-311G*
ABC
11.47204 1.27427 1.14688

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.848
N2 0.000 0.000 0.441
H3 0.000 0.854 1.000
H4 0.000 -0.854 1.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4
C11.28912.03582.0358
N21.28911.02061.0206
H32.03581.02061.7077
H42.03581.02061.7077

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 123.214 C1 N2 H4 123.214
H3 N2 H4 113.572
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.096      
2 N -0.596      
3 H 0.346      
4 H 0.346      


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 3.742 3.742
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -12.966 0.000 0.000
y 0.000 -10.988 0.000
z 0.000 0.000 -13.661
Traceless
 xyz
x -0.642 0.000 0.000
y 0.000 2.326 0.000
z 0.000 0.000 -1.684
Polar
3z2-r2-3.368
x2-y2-1.978
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.677 0.000 0.000
y 0.000 2.440 0.000
z 0.000 0.000 3.584


<r2> (average value of r2) Å2
<r2> 16.966
(<r2>)1/2 4.119