return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: HF/CEP-121G*

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/CEP-121G*
 hartrees
Energy at 0K-16.237390
Energy at 298.15K-16.238706
HF Energy-16.237390
Nuclear repulsion energy15.779225
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/CEP-121G*
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 3670 3315 8.93      
2 A1 1797 1624 74.36      
3 A1 1477 1334 57.21      
4 B1 716 647 247.41      
5 B2 3773 3408 20.91      
6 B2 1120 1012 0.03      

Unscaled Zero Point Vibrational Energy (zpe) 6276.0 cm-1
Scaled (by 0.9034) Zero Point Vibrational Energy (zpe) 5669.8 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/CEP-121G*
ABC
11.58495 1.25675 1.13376

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/CEP-121G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.854
N2 0.000 0.000 0.450
H3 0.000 0.850 0.987
H4 0.000 -0.850 0.987

Atom - Atom Distances (Å)
  C1 N2 H3 H4
C11.30382.02802.0280
N21.30381.00551.0055
H32.02801.00551.6993
H42.02801.00551.6993

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 122.323 C1 N2 H4 122.323
H3 N2 H4 115.354
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.153      
2 N -0.573      
3 H 0.363      
4 H 0.363      


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 3.707 3.707
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -13.142 0.000 0.000
y 0.000 -10.946 0.000
z 0.000 0.000 -14.037
Traceless
 xyz
x -0.650 0.000 0.000
y 0.000 2.644 0.000
z 0.000 0.000 -1.994
Polar
3z2-r2-3.987
x2-y2-2.196
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.863 0.000 0.000
y 0.000 2.557 0.000
z 0.000 0.000 3.356


<r2> (average value of r2) Å2
<r2> 15.260
(<r2>)1/2 3.906