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

using model chemistry: HF/daug-cc-pVTZ

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 HF/daug-cc-pVTZ
 hartrees
Energy at 0K-2512.675543
Energy at 298.15K 
HF Energy-2512.675543
Nuclear repulsion energy135.668218
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 HF/daug-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 Σ 2288 2070 1192.07 61.40 0.73 0.85
2 Σ 632 572 29.63 14.72 0.01 0.02
3 Π 522 472 4.40 0.58 0.75 0.86
3 Π 522 472 4.40 0.58 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1982.1 cm-1
Scaled (by 0.9046) Zero Point Vibrational Energy (zpe) 1793.0 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 HF/daug-cc-pVTZ
B
0.13499

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.039
O2 0.000 0.000 -2.157
Se3 0.000 0.000 0.691

Atom - Atom Distances (Å)
  C1 O2 Se3
C11.11771.7300
O21.11772.8478
Se31.73002.8478

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 HF/daug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.087      
2 O -0.511      
3 Se 0.424      


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 0.112 0.112
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -29.559 0.000 0.000
y 0.000 -29.559 0.000
z 0.000 0.000 -29.255
Traceless
 xyz
x -0.152 0.000 0.000
y 0.000 -0.152 0.000
z 0.000 0.000 0.304
Polar
3z2-r20.608
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 4.779 0.000 0.000
y 0.000 4.779 0.000
z 0.000 0.000 8.426


<r2> (average value of r2) Å2
<r2> 78.323
(<r2>)1/2 8.850