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 SSO (Disulfur monoxide)

using model chemistry: HSEh1PBE/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at HSEh1PBE/6-311G**
 hartrees
Energy at 0K-871.274660
Energy at 298.15K 
HF Energy-871.274660
Nuclear repulsion energy140.630000
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/6-311G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 1187 1140 164.57 19.30 0.42 0.59
2 A' 687 660 56.03 29.50 0.28 0.44
3 A' 388 372 13.10 8.38 0.65 0.78

Unscaled Zero Point Vibrational Energy (zpe) 1130.9 cm-1
Scaled (by 0.9604) Zero Point Vibrational Energy (zpe) 1086.1 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 HSEh1PBE/6-311G**
ABC
1.35343 0.16647 0.14823

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 1.466 0.802 0.000
S2 0.000 0.677 0.000
S3 -0.733 -1.078 0.000

Atom - Atom Distances (Å)
  O1 S2 S3
O11.47162.8938
S21.47161.9028
S32.89381.9028

picture of Disulfur monoxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 S2 S3 117.519
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.403      
2 S 0.570      
3 S -0.167      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.508 0.674 0.000 1.652
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -34.960 -1.384 0.000
y -1.384 -30.963 0.000
z 0.000 0.000 -29.145
Traceless
 xyz
x -4.906 -1.384 0.000
y -1.384 1.089 0.000
z 0.000 0.000 3.817
Polar
3z2-r27.633
x2-y2-3.997
xy-1.384
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.411 2.720 0.000
y 2.720 7.096 0.000
z 0.000 0.000 2.530


<r2> (average value of r2) Å2
<r2> 76.691
(<r2>)1/2 8.757