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All results from a given calculation for C4H6OS (Vinyl sulfoxide)

using model chemistry: MP2=FULL/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 MP2=FULL/cc-pVTZ
 hartrees
Energy at 0K-628.533029
Energy at 298.15K-628.539354
Nuclear repulsion energy292.739226
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/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' 3294 3127 0.45      
2 A' 3239 3075 3.22      
3 A' 3201 3039 2.53      
4 A' 1662 1578 3.55      
5 A' 1422 1350 15.48      
6 A' 1277 1213 0.39      
7 A' 1139 1081 87.68      
8 A' 1016 964 36.72      
9 A' 1006 955 8.64      
10 A' 976 926 12.74      
11 A' 717 681 61.34      
12 A' 654 621 3.59      
13 A' 508 483 0.94      
14 A' 309 293 1.71      
15 A' 219 208 2.39      
16 A' 98 93 0.38      
17 A" 3293 3127 0.02      
18 A" 3235 3071 2.40      
19 A" 3200 3038 3.03      
20 A" 1653 1570 6.12      
21 A" 1417 1345 4.71      
22 A" 1260 1196 6.45      
23 A" 1011 960 22.35      
24 A" 985 935 25.44      
25 A" 973 924 4.40      
26 A" 662 629 11.75      
27 A" 580 551 6.03      
28 A" 484 459 8.93      
29 A" 267 253 6.49      
30 A" 166 157 0.73      

Unscaled Zero Point Vibrational Energy (zpe) 19961.4 cm-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 18951.4 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/cc-pVTZ
ABC
0.16365 0.07787 0.06915

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.598 -0.527 0.000
O2 1.289 0.796 0.000
C3 -0.620 -0.484 1.303
C4 -0.620 -0.484 -1.303
C5 -0.620 0.553 2.128
C6 -0.620 0.553 -2.128
H7 -1.267 -1.342 1.387
H8 -1.267 -1.342 -1.387
H9 -1.314 0.614 2.948
H10 -1.314 0.614 -2.948
H11 0.085 1.351 1.964
H12 0.085 1.351 -1.964

Atom - Atom Distances (Å)
  S1 O2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12
S11.49271.78441.78442.67972.67972.46262.46263.69463.69462.76602.7660
O21.49272.64242.64242.86942.86943.60893.60893.93683.93682.36982.3698
C31.78442.64242.60591.32563.58461.07702.89602.09634.44512.07473.8133
C41.78442.64242.60593.58461.32562.89601.07704.44512.09633.81332.0747
C52.67972.86941.32563.58464.25662.13484.04501.07565.12381.07784.2288
C62.67972.86943.58461.32564.25664.04502.13485.12381.07564.22881.0778
H72.46263.60891.07702.89602.13484.04502.77332.50314.75573.06814.5064
H82.46263.60892.89601.07704.04502.13482.77334.75572.50314.50643.0681
H93.69463.93682.09634.44511.07565.12382.50314.75575.89591.86225.1603
H103.69463.93684.44512.09635.12381.07564.75572.50315.89595.16031.8622
H112.76602.36982.07473.81331.07784.22883.06814.50641.86225.16033.9283
H122.76602.36983.81332.07474.22881.07784.50643.06815.16031.86223.9283

picture of Vinyl sulfoxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 C3 C5 118.255 S1 C3 H7 116.589
S1 C4 C6 118.255 S1 C4 H8 116.589
O2 S1 C3 107.138 O2 S1 C4 107.138
C3 S1 C4 93.804 C3 C5 H9 121.272
C3 C5 H11 119.012 C4 C6 H10 121.272
C4 C6 H12 119.012 C5 C3 H7 125.062
C6 C4 H8 125.062 H9 C5 H11 119.714
H10 C6 H12 119.714
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability