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

using model chemistry: LSDA/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 LSDA/6-311G**
 hartrees
Energy at 0K-93.422569
Energy at 298.15K-93.423875
HF Energy-93.422569
Nuclear repulsion energy27.899775
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 LSDA/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 3143 3105 22.07      
2 A1 1559 1540 21.40      
3 A1 1456 1438 0.00      
4 B1 751 742 165.53      
5 B2 3129 3090 7.14      
6 B2 978 966 2.17      

Unscaled Zero Point Vibrational Energy (zpe) 5508.5 cm-1
Scaled (by 0.9877) Zero Point Vibrational Energy (zpe) 5440.7 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 LSDA/6-311G**
ABC
11.13500 1.28462 1.15174

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

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 0.435
H3 0.000 0.867 1.010
H4 0.000 -0.867 1.010

Atom - Atom Distances (Å)
  C1 N2 H3 H4
C11.27972.04692.0469
N21.27971.03981.0398
H32.04691.03981.7333
H42.04691.03981.7333

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 123.545 C1 N2 H4 123.545
H3 N2 H4 112.910
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.162      
2 N -0.311      
3 H 0.236      
4 H 0.236      


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 3.810 3.810
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -13.051 0.000 0.000
y 0.000 -11.173 0.000
z 0.000 0.000 -13.888
Traceless
 xyz
x -0.520 0.000 0.000
y 0.000 2.296 0.000
z 0.000 0.000 -1.776
Polar
3z2-r2-3.552
x2-y2-1.878
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.770 0.000 0.000
y 0.000 2.700 0.000
z 0.000 0.000 3.961


<r2> (average value of r2) Å2
<r2> 17.081
(<r2>)1/2 4.133