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

using model chemistry: HF/aug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2B2
Energy calculated at HF/aug-cc-pVTZ
 hartrees
Energy at 0K-93.420008
Energy at 298.15K-93.421344
HF Energy-93.420008
Nuclear repulsion energy28.128017
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 HF/aug-cc-pVTZ
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 3661 3333 11.68      
2 A1 1774 1615 79.19      
3 A1 1503 1369 49.77      
4 B1 752 684 193.16      
5 B2 3758 3421 37.35      
6 B2 1131 1030 0.43      

Unscaled Zero Point Vibrational Energy (zpe) 6289.5 cm-1
Scaled (by 0.9104) Zero Point Vibrational Energy (zpe) 5726.0 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 HF/aug-cc-pVTZ
ABC
11.66915 1.28595 1.15831

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/aug-cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.844
N2 0.000 0.000 0.444
H3 0.000 0.847 0.977
H4 0.000 -0.847 0.977

Atom - Atom Distances (Å)
  C1 N2 H3 H4
C11.28872.00842.0084
N21.28871.00021.0002
H32.00841.00021.6932
H42.00841.00021.6932

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 122.174 C1 N2 H4 122.174
H3 N2 H4 115.652
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.383      
2 N -0.062      
3 H 0.222      
4 H 0.222      


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 3.657 3.657
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -13.209 0.000 0.000
y 0.000 -11.242 0.000
z 0.000 0.000 -14.220
Traceless
 xyz
x -0.478 0.000 0.000
y 0.000 2.473 0.000
z 0.000 0.000 -1.995
Polar
3z2-r2-3.990
x2-y2-1.968
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.604 0.000 0.000
y 0.000 3.169 0.000
z 0.000 0.000 3.732


<r2> (average value of r2) Å2
<r2> 17.053
(<r2>)1/2 4.130