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

using model chemistry: SVWN/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2B2
Energy calculated at SVWN/cc-pVTZ
 hartrees
Energy at 0K-93.434264
Energy at 298.15K-93.435566
HF Energy-93.434264
Nuclear repulsion energy27.970220
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 SVWN/cc-pVTZ
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 3147 3116 22.44      
2 A1 1550 1535 21.23      
3 A1 1455 1441 0.01      
4 B1 741 734 141.37      
5 B2 3137 3106 3.59      
6 B2 974 965 0.63      

Unscaled Zero Point Vibrational Energy (zpe) 5501.9 cm-1
Scaled (by 0.9903) Zero Point Vibrational Energy (zpe) 5448.5 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 SVWN/cc-pVTZ
ABC
11.16056 1.29198 1.15794

See section I.F.4 to change rotational constant units
Geometric Data calculated at SVWN/cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.842
N2 0.000 0.000 0.434
H3 0.000 0.866 1.007
H4 0.000 -0.866 1.007

Atom - Atom Distances (Å)
  C1 N2 H3 H4
C11.27612.04142.0414
N21.27611.03791.0379
H32.04141.03791.7313
H42.04141.03791.7313

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 123.484 C1 N2 H4 123.484
H3 N2 H4 113.032
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at SVWN/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.310      
2 N -0.018      
3 H 0.164      
4 H 0.164      


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 3.844 3.844
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -13.147 0.000 0.000
y 0.000 -11.338 0.000
z 0.000 0.000 -14.090
Traceless
 xyz
x -0.434 0.000 0.000
y 0.000 2.281 0.000
z 0.000 0.000 -1.847
Polar
3z2-r2-3.694
x2-y2-1.809
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.127 0.000 0.000
y 0.000 2.994 0.000
z 0.000 0.000 4.227


<r2> (average value of r2) Å2
<r2> 17.130
(<r2>)1/2 4.139