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

using model chemistry: CCD/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CCD/STO-3G
 hartrees
Energy at 0K-620.284183
Energy at 298.15K-620.289427
Nuclear repulsion energy281.322078
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 CCD/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 A' 3486 3486 2.84      
2 A' 3423 3423 0.05      
3 A' 3306 3306 9.48      
4 A' 1741 1741 5.88      
5 A' 1444 1444 2.35      
6 A' 1359 1359 9.73      
7 A' 1077 1077 11.72      
8 A' 1040 1040 1.12      
9 A' 979 979 2.34      
10 A' 778 778 1.48      
11 A' 683 683 19.83      
12 A' 584 584 28.93      
13 A' 465 465 3.63      
14 A' 289 289 3.20      
15 A' 150 150 5.22      
16 A' 81 81 0.30      
17 A" 3486 3486 6.72      
18 A" 3423 3423 0.18      
19 A" 3305 3305 7.36      
20 A" 1734 1734 6.63      
21 A" 1437 1437 0.00      
22 A" 1343 1343 35.13      
23 A" 1075 1075 11.16      
24 A" 1031 1031 2.15      
25 A" 976 976 2.93      
26 A" 674 674 21.25      
27 A" 608 608 0.00      
28 A" 434 434 0.58      
29 A" 155 155 0.93      
30 A" 130 130 19.16      

Unscaled Zero Point Vibrational Energy (zpe) 20347.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 20347.1 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 CCD/STO-3G
ABC
0.14436 0.07431 0.06914

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.626 -0.646 0.000
O2 1.278 0.915 0.000
C3 -0.635 -0.523 1.379
C4 -0.635 -0.523 -1.379
C5 -0.635 0.632 2.072
C6 -0.635 0.632 -2.072
H7 -1.282 -1.403 1.566
H8 -1.282 -1.403 -1.566
H9 -1.303 0.847 2.926
H10 -1.303 0.847 -2.926
H11 0.089 1.407 1.729
H12 0.089 1.407 -1.729

Atom - Atom Distances (Å)
  S1 O2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12
S11.69161.87281.87282.74162.74162.58142.58143.80913.80912.73642.7364
O21.69162.76282.76282.83472.83473.79183.79183.90233.90232.15482.1548
C31.87282.76282.75891.34723.63991.10733.14142.17184.56762.09093.7297
C41.87282.76282.75893.63991.34723.14141.10734.56762.17183.72972.0909
C52.74162.83471.34723.63994.14452.19424.21871.10505.04741.11493.9461
C62.74162.83473.63991.34724.14454.21872.19425.04741.10503.94611.1149
H72.58143.79181.10733.14142.19424.21873.13262.62925.02463.13034.5419
H82.58143.79183.14141.10734.21872.19423.13265.02462.62924.54193.1303
H93.80913.90232.17184.56761.10505.04742.62925.02465.85251.91954.8907
H103.80913.90234.56762.17185.04741.10505.02462.62925.85254.89071.9195
H112.73642.15482.09093.72971.11493.94613.13034.54191.91954.89073.4574
H122.73642.15483.72972.09093.94611.11494.54193.13034.89071.91953.4574

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 115.772 S1 C3 H7 117.732
S1 C4 C6 115.772 S1 C4 H8 117.732
O2 S1 C3 101.506 O2 S1 C4 101.506
C3 S1 C4 94.882 C3 C5 H9 124.369
C3 C5 H11 115.937 C4 C6 H10 124.369
C4 C6 H12 115.937 C5 C3 H7 126.471
C6 C4 H8 126.471 H9 C5 H11 119.691
H10 C6 H12 119.691
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability