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

using model chemistry: HSEh1PBE/aug-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 HSEh1PBE/aug-cc-pVTZ
 hartrees
Energy at 0K-93.865046
Energy at 298.15K-93.866359
HF Energy-93.865046
Nuclear repulsion energy27.978956
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 HSEh1PBE/aug-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 3360 3232 2.85      
2 A1 1624 1562 40.32      
3 A1 1459 1404 12.42      
4 B1 741 713 153.14      
5 B2 3410 3280 5.45      
6 B2 1026 987 0.01      

Unscaled Zero Point Vibrational Energy (zpe) 5810.3 cm-1
Scaled (by 0.9618) Zero Point Vibrational Energy (zpe) 5588.4 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 HSEh1PBE/aug-cc-pVTZ
ABC
11.39932 1.28149 1.15198

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/aug-cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.846
N2 0.000 0.000 0.441
H3 0.000 0.857 0.995
H4 0.000 -0.857 0.995

Atom - Atom Distances (Å)
  C1 N2 H3 H4
C11.28622.02992.0299
N21.28621.02021.0202
H32.02991.02021.7131
H42.02991.02021.7131

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 122.900 C1 N2 H4 122.900
H3 N2 H4 114.199
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.326      
2 N 0.014      
3 H 0.156      
4 H 0.156      


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 3.778 3.778
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -13.274 0.000 0.000
y 0.000 -11.424 0.000
z 0.000 0.000 -14.199
Traceless
 xyz
x -0.463 0.000 0.000
y 0.000 2.313 0.000
z 0.000 0.000 -1.850
Polar
3z2-r2-3.700
x2-y2-1.850
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.746 0.000 0.000
y 0.000 3.492 0.000
z 0.000 0.000 4.396


<r2> (average value of r2) Å2
<r2> 17.194
(<r2>)1/2 4.147