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All results from a given calculation for OCSe (Carbonyl selenide)

using model chemistry: HSEh1PBE/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 1Σ
Energy calculated at HSEh1PBE/6-31+G**
 hartrees
Energy at 0K-2512.286225
Energy at 298.15K-2512.284355
HF Energy-2512.286225
Nuclear repulsion energy136.287319
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/6-31+G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Σ 2139 2042 781.34      
2 Σ 718 686 4.39      
3 Π 528 505 0.97      
3 Π 528 505 0.97      

Unscaled Zero Point Vibrational Energy (zpe) 1956.7 cm-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 1868.2 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/6-31+G**
B
0.13598

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/6-31+G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.003
O2 0.000 0.000 -2.164
Se3 0.000 0.000 0.686

Atom - Atom Distances (Å)
  C1 O2 Se3
C11.16021.6897
O21.16022.8499
Se31.68972.8499

picture of Carbonyl selenide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 C1 Se3 180.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.303      
2 O -0.243      
3 Se -0.059      


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 0.962 0.962
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -28.949 0.000 0.000
y 0.000 -28.949 0.000
z 0.000 0.000 -29.893
Traceless
 xyz
x 0.472 0.000 0.000
y 0.000 0.472 0.000
z 0.000 0.000 -0.944
Polar
3z2-r2-1.888
x2-y20.000
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.433 0.000 0.000
y 0.000 3.433 0.000
z 0.000 0.000 8.617


<r2> (average value of r2) Å2
<r2> 77.782
(<r2>)1/2 8.819