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

using model chemistry: MP2/LANL2DZ

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/LANL2DZ
 hartrees
Energy at 0K-240.002959
Energy at 298.15K-240.008857
Nuclear repulsion energy185.798663
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/LANL2DZ
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' 3267 3146 1.02      
2 A' 3220 3101 8.89      
3 A' 3136 3020 6.31      
4 A' 1608 1549 7.79      
5 A' 1423 1370 25.28      
6 A' 1280 1233 6.18      
7 A' 1019 981 3.85      
8 A' 1000 964 92.45      
9 A' 884 852 13.90      
10 A' 822 792 40.43      
11 A' 677 652 79.05      
12 A' 572 551 2.43      
13 A' 471 454 1.26      
14 A' 283 272 7.91      
15 A' 208 200 4.33      
16 A' 94 90 1.37      
17 A" 3266 3146 3.06      
18 A" 3218 3100 8.23      
19 A" 3135 3020 8.99      
20 A" 1599 1540 23.66      
21 A" 1419 1366 0.43      
22 A" 1265 1218 27.55      
23 A" 1008 971 2.09      
24 A" 989 953 78.98      
25 A" 873 841 2.21      
26 A" 584 563 23.54      
27 A" 573 552 1.25      
28 A" 448 432 3.89      
29 A" 259 250 16.67      
30 A" 153 147 0.46      

Unscaled Zero Point Vibrational Energy (zpe) 19376.5 cm-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 18661.5 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/LANL2DZ
ABC
0.14533 0.07070 0.06484

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/LANL2DZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.612 -0.623 0.000
O2 1.326 0.899 0.000
C3 -0.640 -0.509 1.408
C4 -0.640 -0.509 -1.408
C5 -0.640 0.616 2.170
C6 -0.640 0.616 -2.170
H7 -1.246 -1.407 1.558
H8 -1.246 -1.407 -1.558
H9 -1.320 0.724 3.018
H10 -1.320 0.724 -3.018
H11 0.046 1.433 1.919
H12 0.046 1.433 -1.919

Atom - Atom Distances (Å)
  S1 O2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12
S11.68111.88771.88772.79472.79472.54832.54833.82873.82872.86892.8689
O21.68112.79812.79812.94132.94133.78913.78914.01784.01782.36762.3676
C31.88772.79812.81581.35863.75021.09323.15762.13924.64482.12223.9128
C41.88772.79812.81583.75021.35863.15761.09324.64482.13923.91282.1222
C52.79472.94131.35863.75024.33902.19824.28421.09315.23351.09584.2252
C62.79472.94133.75021.35864.33904.28422.19825.23351.09314.22521.0958
H72.54833.78911.09323.15762.19824.28423.11642.58395.04873.14054.6715
H82.54833.78913.15761.09324.28422.19823.11645.04872.58394.67153.1405
H93.82874.01782.13924.64481.09315.23352.58395.04876.03691.89165.1716
H103.82874.01784.64482.13925.23351.09315.04872.58396.03695.17161.8916
H112.86892.36762.12223.91281.09584.22523.14054.67151.89165.17163.8376
H122.86892.36763.91282.12224.22521.09584.67153.14055.17161.89163.8376

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 117.910 S1 C3 H7 114.863
S1 C4 C6 117.910 S1 C4 H8 114.863
O2 S1 C3 103.113 O2 S1 C4 103.113
C3 S1 C4 96.459 C3 C5 H9 121.124
C3 C5 H11 119.291 C4 C6 H10 121.124
C4 C6 H12 119.291 C5 C3 H7 127.078
C6 C4 H8 127.078 H9 C5 H11 119.581
H10 C6 H12 119.581
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability