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

using model chemistry: G3B3

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2B2
Energy calculated at G3B3
 hartrees
Energy at 0K-93.869549
Energy at 298.15K-93.865605
HF Energy-93.927101
Nuclear repulsion energy27.688912
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 3303 3172 7.42      
2 A1 1652 1587 23.03      
3 A1 1439 1382 13.39      
4 B1 719 690 193.83      
5 B2 3331 3199 0.95      
6 B2 1029 988 1.35      

Unscaled Zero Point Vibrational Energy (zpe) 5736.6 cm-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 5508.9 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
11.39647 1.24976 1.12625

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 -0.856
N2 0.000 0.000 0.445
H3 0.000 0.857 1.013
H4 0.000 -0.857 1.013

Atom - Atom Distances (Å)
  C1 N2 H3 H4
C11.30082.05612.0561
N21.30081.02811.0281
H32.05611.02811.7133
H42.05611.02811.7133

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 123.107 C1 N2 H4 123.107
H3 N2 H4 113.786
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 -0.061      
2 N -0.607      
3 H 0.334      
4 H 0.334      


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 3.577 3.577
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å


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


<r2> (average value of r2) Å2
<r2> 16.961
(<r2>)1/2 4.118