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

using model chemistry: B3PW91/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2B2
Energy calculated at B3PW91/6-311G*
 hartrees
Energy at 0K-93.915200
Energy at 298.15K-93.916517
HF Energy-93.915200
Nuclear repulsion energy27.859927
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 B3PW91/6-311G*
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 3342 3217 6.74      
2 A1 1669 1607 31.34      
3 A1 1454 1400 12.18      
4 B1 748 720 200.72      
5 B2 3383 3257 0.01      
6 B2 1046 1007 1.39      

Unscaled Zero Point Vibrational Energy (zpe) 5821.0 cm-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 5603.9 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 B3PW91/6-311G*
ABC
11.41517 1.26794 1.14119

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.850
N2 0.000 0.000 0.442
H3 0.000 0.856 1.003
H4 0.000 -0.856 1.003

Atom - Atom Distances (Å)
  C1 N2 H3 H4
C11.29232.04102.0410
N21.29231.02321.0232
H32.04101.02321.7119
H42.04101.02321.7119

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 123.223 C1 N2 H4 123.223
H3 N2 H4 113.555
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.096      
2 N -0.597      
3 H 0.347      
4 H 0.347      


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 3.770 3.770
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -12.999 0.000 0.000
y 0.000 -10.994 0.000
z 0.000 0.000 -13.721
Traceless
 xyz
x -0.642 0.000 0.000
y 0.000 2.366 0.000
z 0.000 0.000 -1.724
Polar
3z2-r2-3.449
x2-y2-2.005
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.698 0.000 0.000
y 0.000 2.477 0.000
z 0.000 0.000 3.626


<r2> (average value of r2) Å2
<r2> 17.033
(<r2>)1/2 4.127