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All results from a given calculation for S4 (Sulfur tetramer)

using model chemistry: MP2=FULL/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2D 1A1
Energy calculated at MP2=FULL/STO-3G
 hartrees
Energy at 0K-1572.781764
Energy at 298.15K 
HF Energy-1572.680531
Nuclear repulsion energy343.743185
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 MP2=FULL/STO-3G
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 632 562 0.00 24.20 0.09 0.17
2 A1 150 133 0.00 1.53 0.72 0.84
3 B1 603 536 0.00 14.26 0.75 0.86
4 B2 351 312 0.96 5.89 0.75 0.86
5 E 579 515 2.40 3.13 0.75 0.86
5 E 579 515 2.40 3.13 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1447.1 cm-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 1286.3 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 MP2=FULL/STO-3G
ABC
0.11425 0.11425 0.06014

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/STO-3G

Point Group is D2d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 1.480 0.240
S2 0.000 -1.480 0.240
S3 -1.480 0.000 -0.240
S4 1.480 0.000 -0.240

Atom - Atom Distances (Å)
  S1 S2 S3 S4
S12.96102.14832.1483
S22.96102.14832.1483
S32.14832.14832.9610
S42.14832.14832.9610

picture of Sulfur tetramer state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 S4 46.436 S1 S3 S4 46.436
S2 S1 S3 46.436 S2 S4 S3 46.436
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability