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

using model chemistry: wB97X-D/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 wB97X-D/6-31+G**
 hartrees
Energy at 0K-2512.720567
Energy at 298.15K 
HF Energy-2512.720567
Nuclear repulsion energy136.301515
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 wB97X-D/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 2148 2046 853.55 30.84 0.67 0.80
2 Σ 709 675 7.20 17.26 0.13 0.22
3 Π 528 503 1.48 1.00 0.75 0.86
3 Π 528 503 1.48 1.00 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1956.7 cm-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 1863.4 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 wB97X-D/6-31+G**
B
0.13602

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/6-31+G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.005
O2 0.000 0.000 -2.163
Se3 0.000 0.000 0.686

Atom - Atom Distances (Å)
  C1 O2 Se3
C11.15781.6910
O21.15782.8488
Se31.69102.8488

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 wB97X-D/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.312      
2 O -0.249      
3 Se -0.063      


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 0.910 0.910
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -28.958 0.000 0.000
y 0.000 -28.958 0.000
z 0.000 0.000 -29.881
Traceless
 xyz
x 0.461 0.000 0.000
y 0.000 0.461 0.000
z 0.000 0.000 -0.923
Polar
3z2-r2-1.846
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 3.440 0.000 0.000
y 0.000 3.440 0.000
z 0.000 0.000 8.688


<r2> (average value of r2) Å2
<r2> 77.762
(<r2>)1/2 8.818