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

using model chemistry: HSEh1PBE/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 HSEh1PBE/6-311G*
 hartrees
Energy at 0K-93.847121
Energy at 298.15K-93.848439
HF Energy-93.847121
Nuclear repulsion energy27.896859
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 HSEh1PBE/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 3369 3233 4.98      
2 A1 1677 1609 34.25      
3 A1 1466 1407 12.24      
4 B1 750 720 201.91      
5 B2 3416 3278 0.10      
6 B2 1051 1008 1.16      

Unscaled Zero Point Vibrational Energy (zpe) 5864.2 cm-1
Scaled (by 0.9596) Zero Point Vibrational Energy (zpe) 5627.3 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 HSEh1PBE/6-311G*
ABC
11.43252 1.27143 1.14419

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.849
N2 0.000 0.000 0.442
H3 0.000 0.855 1.000
H4 0.000 -0.855 1.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4
C11.29082.03762.0376
N21.29081.02161.0216
H32.03761.02161.7106
H42.03761.02161.7106

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 123.149 C1 N2 H4 123.149
H3 N2 H4 113.702
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.096      
2 N -0.602      
3 H 0.349      
4 H 0.349      


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 3.771 3.771
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -13.019 0.000 0.000
y 0.000 -11.007 0.000
z 0.000 0.000 -13.748
Traceless
 xyz
x -0.641 0.000 0.000
y 0.000 2.377 0.000
z 0.000 0.000 -1.735
Polar
3z2-r2-3.470
x2-y2-2.012
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.695 0.000 0.000
y 0.000 2.470 0.000
z 0.000 0.000 3.598


<r2> (average value of r2) Å2
<r2> 17.020
(<r2>)1/2 4.126