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

using model chemistry: MP2=FULL/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-628.143069
Energy at 298.15K-628.149314
Nuclear repulsion energy289.614239
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/6-31+G**
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' 3348 3144 0.40      
2 A' 3269 3070 4.36      
3 A' 3234 3038 2.40      
4 A' 1677 1575 3.03      
5 A' 1444 1356 12.59      
6 A' 1305 1226 0.59      
7 A' 1103 1036 104.45      
8 A' 1030 967 12.38      
9 A' 1006 945 59.32      
10 A' 952 894 19.88      
11 A' 717 673 68.80      
12 A' 657 617 8.02      
13 A' 501 471 0.22      
14 A' 308 289 2.06      
15 A' 210 198 3.10      
16 A' 96 90 0.70      
17 A" 3347 3144 0.35      
18 A" 3265 3066 2.39      
19 A" 3234 3037 2.94      
20 A" 1669 1567 8.09      
21 A" 1440 1353 2.02      
22 A" 1288 1209 7.19      
23 A" 1018 956 0.00      
24 A" 998 938 52.25      
25 A" 950 892 6.48      
26 A" 674 633 12.99      
27 A" 571 537 6.64      
28 A" 483 454 8.34      
29 A" 256 240 8.48      
30 A" 160 150 0.32      

Unscaled Zero Point Vibrational Energy (zpe) 20103.8 cm-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 18881.5 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=FULL/6-31+G**
ABC
0.16563 0.07503 0.06624

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.594 -0.505 0.000
O2 1.280 0.848 0.000
C3 -0.615 -0.491 1.319
C4 -0.615 -0.491 -1.319
C5 -0.615 0.514 2.198
C6 -0.615 0.514 -2.198
H7 -1.263 -1.357 1.374
H8 -1.263 -1.357 -1.374
H9 -1.312 0.529 3.023
H10 -1.312 0.529 -3.023
H11 0.081 1.334 2.081
H12 0.081 1.334 -2.081

Atom - Atom Distances (Å)
  S1 O2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12
S11.51651.78991.78992.70812.70812.46272.46273.72043.72042.82402.8240
O21.51652.66952.66952.92182.92183.63583.63583.99513.99512.45072.4507
C31.78992.66952.63841.33543.65831.08312.90262.10444.51462.09643.9212
C41.78992.66952.63843.65831.33542.90261.08314.51462.10443.92122.0964
C52.70812.92181.33543.65834.39642.14524.08491.07985.26771.08164.4122
C62.70812.92183.65831.33544.39644.08492.14525.26771.07984.41221.0816
H72.46273.63581.08312.90262.14524.08492.74872.50584.78533.09004.5813
H82.46273.63582.90261.08314.08492.14522.74874.78532.50584.58133.0900
H93.72043.99512.10444.51461.07985.26772.50584.78536.04651.86425.3517
H103.72043.99514.51462.10445.26771.07984.78532.50586.04655.35171.8642
H112.82402.45072.09643.92121.08164.41223.09004.58131.86425.35174.1620
H122.82402.45073.92122.09644.41221.08164.58133.09005.35171.86424.1620

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 119.401 S1 C3 H7 115.804
S1 C4 C6 119.401 S1 C4 H8 115.804
O2 S1 C3 107.387 O2 S1 C4 107.387
C3 S1 C4 94.957 C3 C5 H9 120.859
C3 C5 H11 119.940 C4 C6 H10 120.859
C4 C6 H12 119.940 C5 C3 H7 124.669
C6 C4 H8 124.669 H9 C5 H11 119.197
H10 C6 H12 119.197
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability