return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: HF/daug-cc-pVDZ

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-pVDZ
 hartrees
Energy at 0K-2512.575085
Energy at 298.15K 
HF Energy-2512.575085
Nuclear repulsion energy135.282559
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-pVDZ
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 2270 2070 1196.02 60.27 0.73 0.85
2 Σ 635 579 28.72 14.84 0.01 0.02
3 Π 521 476 4.44 0.58 0.75 0.86
3 Π 521 476 4.44 0.58 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1973.7 cm-1
Scaled (by 0.912) Zero Point Vibrational Energy (zpe) 1800.1 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-pVDZ
B
0.13421

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.040
O2 0.000 0.000 -2.164
Se3 0.000 0.000 0.693

Atom - Atom Distances (Å)
  C1 O2 Se3
C11.12451.7324
O21.12452.8569
Se31.73242.8569

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-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.152      
2 O -0.307      
3 Se 0.155      


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 0.153 0.153
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -29.681 0.000 0.000
y 0.000 -29.681 0.000
z 0.000 0.000 -29.337
Traceless
 xyz
x -0.172 0.000 0.000
y 0.000 -0.172 0.000
z 0.000 0.000 0.344
Polar
3z2-r20.687
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 4.770 0.000 0.000
y 0.000 4.770 0.000
z 0.000 0.000 8.466


<r2> (average value of r2) Å2
<r2> 78.738
(<r2>)1/2 8.873