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

using model chemistry: CID/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CID/3-21G
 hartrees
Energy at 0K-624.431515
Energy at 298.15K-624.437945
Nuclear repulsion energy284.055614
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 CID/3-21G
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' 3338 3109 0.65      
2 A' 3315 3089 2.62      
3 A' 3225 3004 9.42      
4 A' 1752 1633 4.10      
5 A' 1502 1400 31.51      
6 A' 1351 1258 8.45      
7 A' 1124 1047 66.67      
8 A' 1080 1006 1.11      
9 A' 1051 979 12.45      
10 A' 806 751 7.23      
11 A' 754 702 86.59      
12 A' 617 575 0.02      
13 A' 510 475 1.47      
14 A' 322 300 7.69      
15 A' 236 220 3.81      
16 A' 105 98 0.78      
17 A" 3336 3108 3.10      
18 A" 3314 3087 2.08      
19 A" 3223 3003 8.18      
20 A" 1742 1623 11.25      
21 A" 1498 1395 6.80      
22 A" 1331 1240 34.93      
23 A" 1119 1043 45.40      
24 A" 1071 997 9.87      
25 A" 1048 976 18.44      
26 A" 655 610 25.22      
27 A" 619 577 0.73      
28 A" 472 440 2.08      
29 A" 294 274 17.13      
30 A" 169 158 0.95      

Unscaled Zero Point Vibrational Energy (zpe) 20488.9 cm-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 19087.4 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 CID/3-21G
ABC
0.14794 0.07516 0.06910

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.599 -0.626 0.000
O2 1.317 0.869 0.000
C3 -0.633 -0.508 1.394
C4 -0.633 -0.508 -1.394
C5 -0.633 0.625 2.065
C6 -0.633 0.625 -2.065
H7 -1.241 -1.381 1.561
H8 -1.241 -1.381 -1.561
H9 -1.289 0.806 2.904
H10 -1.289 0.806 -2.904
H11 0.059 1.402 1.760
H12 0.059 1.402 -1.760

Atom - Atom Distances (Å)
  S1 O2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12
S11.65841.86421.86422.71122.71122.52872.52873.74793.74792.73902.7390
O21.65842.76402.76402.85082.85083.74743.74743.90203.90202.22792.2279
C31.86422.76402.78781.31703.64011.07733.14092.10584.54152.06363.7512
C41.86422.76402.78783.64011.31703.14091.07734.54152.10583.75122.0636
C52.71122.85081.31703.64014.13072.15614.18881.07975.01551.08393.9642
C62.71122.85083.64011.31704.13074.18882.15615.01551.07973.96421.0839
H72.52873.74741.07733.14092.15614.18883.12242.56614.97183.07784.5236
H82.52873.74743.14091.07734.18882.15613.12244.97182.56614.52363.0778
H93.74793.90202.10584.54151.07975.01552.56614.97185.80761.86564.8911
H103.74793.90204.54152.10585.01551.07974.97182.56615.80764.89111.8656
H112.73902.22792.06363.75121.08393.96423.07784.52361.86564.89113.5199
H122.73902.22793.75122.06363.96421.08394.52363.07784.89111.86563.5199

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 115.848 S1 C3 H7 115.966
S1 C4 C6 115.848 S1 C4 H8 115.966
O2 S1 C3 103.216 O2 S1 C4 103.216
C3 S1 C4 96.786 C3 C5 H9 122.655
C3 C5 H11 118.198 C4 C6 H10 122.655
C4 C6 H12 118.198 C5 C3 H7 128.174
C6 C4 H8 128.174 H9 C5 H11 119.147
H10 C6 H12 119.147
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability