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All results from a given calculation for SSO (Disulfur monoxide)

using model chemistry: B3LYP/aug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at B3LYP/aug-cc-pVTZ
 hartrees
Energy at 0K-871.679350
Energy at 298.15K 
HF Energy-871.679350
Nuclear repulsion energy140.269458
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 B3LYP/aug-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 A' 1170 1132 165.67 24.11 0.43 0.60
2 A' 676 654 48.84 35.76 0.12 0.21
3 A' 377 365 7.41 5.37 0.45 0.62

Unscaled Zero Point Vibrational Energy (zpe) 1111.3 cm-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 1075.2 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 B3LYP/aug-cc-pVTZ
ABC
1.34283 0.16570 0.14750

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/aug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 1.469 0.803 0.000
S2 0.000 0.680 0.000
S3 -0.734 -1.082 0.000

Atom - Atom Distances (Å)
  O1 S2 S3
O11.47412.8994
S21.47411.9092
S32.89941.9092

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 117.385
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.618      
2 S 0.727      
3 S -0.109      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.538 0.236 0.000 1.556
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -34.725 -0.858 0.000
y -0.858 -30.046 0.000
z 0.000 0.000 -29.318
Traceless
 xyz
x -5.043 -0.858 0.000
y -0.858 1.975 0.000
z 0.000 0.000 3.068
Polar
3z2-r26.135
x2-y2-4.678
xy-0.858
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 7.375 2.148 0.000
y 2.148 8.272 0.000
z 0.000 0.000 4.699


<r2> (average value of r2) Å2
<r2> 76.771
(<r2>)1/2 8.762