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

using model chemistry: LSDA/STO-3G

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/STO-3G
 hartrees
Energy at 0K-92.144703
Energy at 298.15K-92.145947
HF Energy-92.144703
Nuclear repulsion energy26.825737
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/STO-3G
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 3327 2979 2.30      
2 A1 1711 1532 17.08      
3 A1 1419 1271 19.34      
4 B1 753 675 168.29      
5 B2 3424 3066 6.57      
6 B2 987 884 2.44      

Unscaled Zero Point Vibrational Energy (zpe) 5810.6 cm-1
Scaled (by 0.8955) Zero Point Vibrational Energy (zpe) 5203.4 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/STO-3G
ABC
11.00953 1.16898 1.05677

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/STO-3G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.885
N2 0.000 0.000 0.454
H3 0.000 0.872 1.067
H4 0.000 -0.872 1.067

Atom - Atom Distances (Å)
  C1 N2 H3 H4
C11.33912.13752.1375
N21.33911.06531.0653
H32.13751.06531.7432
H42.13751.06531.7432

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 125.103 C1 N2 H4 125.103
H3 N2 H4 109.793
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.066      
2 N -0.354      
3 H 0.210      
4 H 0.210      


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 3.192 3.192
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -11.149 0.000 0.000
y 0.000 -9.580 0.000
z 0.000 0.000 -11.819
Traceless
 xyz
x -0.449 0.000 0.000
y 0.000 1.904 0.000
z 0.000 0.000 -1.455
Polar
3z2-r2-2.909
x2-y2-1.569
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.625 0.000 0.000
y 0.000 1.282 0.000
z 0.000 0.000 2.026


<r2> (average value of r2) Å2
<r2> 16.714
(<r2>)1/2 4.088