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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-93.416804
Energy at 298.15K-93.418116
HF Energy-93.416804
Nuclear repulsion energy27.894466
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 3140 3089 29.31      
2 A1 1598 1571 20.03      
3 A1 1468 1444 0.48      
4 B1 758 745 186.67      
5 B2 3121 3070 13.21      
6 B2 1001 985 3.67      

Unscaled Zero Point Vibrational Energy (zpe) 5542.5 cm-1
Scaled (by 0.9837) Zero Point Vibrational Energy (zpe) 5452.1 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
11.15618 1.28359 1.15114

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 -0.845
N2 0.000 0.000 0.435
H3 0.000 0.866 1.011
H4 0.000 -0.866 1.011

Atom - Atom Distances (Å)
  C1 N2 H3 H4
C11.28002.04802.0480
N21.28001.03991.0399
H32.04801.03991.7317
H42.04801.03991.7317

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 123.635 C1 N2 H4 123.635
H3 N2 H4 112.729
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 -0.116      
2 N -0.580      
3 H 0.348      
4 H 0.348      


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 3.838 3.838
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -13.157 0.000 0.000
y 0.000 -11.160 0.000
z 0.000 0.000 -13.807
Traceless
 xyz
x -0.673 0.000 0.000
y 0.000 2.322 0.000
z 0.000 0.000 -1.649
Polar
3z2-r2-3.298
x2-y2-1.997
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.714 0.000 0.000
y 0.000 2.674 0.000
z 0.000 0.000 3.930


<r2> (average value of r2) Å2
<r2> 17.089
(<r2>)1/2 4.134