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

using model chemistry: B2PLYP/daug-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 B2PLYP/daug-cc-pVTZ
 hartrees
Energy at 0K-871.361450
Energy at 298.15K 
HF Energy-871.150656
Nuclear repulsion energy139.781344
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 B2PLYP/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 A' 1128 1128 123.33 26.04 0.40 0.58
2 A' 663 663 40.12 32.12 0.10 0.18
3 A' 371 371 6.78 5.97 0.45 0.62

Unscaled Zero Point Vibrational Energy (zpe) 1081.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1081.1 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 B2PLYP/daug-cc-pVTZ
ABC
1.33255 0.16464 0.14654

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/daug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 1.478 0.804 0.000
S2 0.000 0.681 0.000
S3 -0.739 -1.083 0.000

Atom - Atom Distances (Å)
  O1 S2 S3
O11.48272.9106
S21.48271.9127
S32.91061.9127

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 117.454
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/daug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.679      
2 S 0.966      
3 S -0.287      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.479 0.204 0.000 1.493
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -34.628 -0.740 0.006
y -0.740 -30.177 0.005
z 0.006 0.005 -29.485
Traceless
 xyz
x -4.798 -0.740 0.006
y -0.740 1.880 0.005
z 0.006 0.005 2.918
Polar
3z2-r25.835
x2-y2-4.452
xy-0.740
xz0.006
yz0.005


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 7.495 2.150 -0.002
y 2.150 8.301 -0.001
z -0.002 -0.001 4.769


<r2> (average value of r2) Å2
<r2> 77.189
(<r2>)1/2 8.786