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

using model chemistry: CISD/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 CISD/3-21G*
 hartrees
Energy at 0K-624.647538
Energy at 298.15K-624.654185
Nuclear repulsion energy291.893643
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 CISD/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' 3331 3113 0.94      
2 A' 3281 3065 3.85      
3 A' 3238 3026 1.87      
4 A' 1747 1633 1.32      
5 A' 1520 1420 18.81      
6 A' 1376 1286 0.46      
7 A' 1116 1043 12.59      
8 A' 1091 1019 90.91      
9 A' 1078 1008 35.68      
10 A' 1064 994 8.43      
11 A' 782 730 99.90      
12 A' 678 633 0.61      
13 A' 554 517 2.06      
14 A' 343 320 3.54      
15 A' 238 222 3.58      
16 A' 102 95 0.62      
17 A" 3331 3112 2.68      
18 A" 3276 3061 3.76      
19 A" 3237 3024 3.26      
20 A" 1737 1623 0.99      
21 A" 1516 1417 8.91      
22 A" 1361 1271 7.71      
23 A" 1092 1021 7.40      
24 A" 1081 1010 50.43      
25 A" 1059 989 13.21      
26 A" 692 647 28.16      
27 A" 631 590 7.47      
28 A" 526 492 6.14      
29 A" 289 270 10.72      
30 A" 178 166 0.82      

Unscaled Zero Point Vibrational Energy (zpe) 20770.6 cm-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 19408.1 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 CISD/3-21G*
ABC
0.16256 0.07725 0.06915

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.581 -0.546 0.000
O2 1.307 0.774 0.000
C3 -0.617 -0.480 1.321
C4 -0.617 -0.480 -1.321
C5 -0.617 0.575 2.121
C6 -0.617 0.575 -2.121
H7 -1.267 -1.337 1.428
H8 -1.267 -1.337 -1.428
H9 -1.293 0.666 2.957
H10 -1.293 0.666 -2.957
H11 0.082 1.380 1.938
H12 0.082 1.380 -1.938

Atom - Atom Distances (Å)
  S1 O2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12
S11.50691.78491.78492.68122.68122.46592.46593.70533.70532.77802.7780
O21.50692.65012.65012.87052.87053.62293.62293.93963.93962.37182.3718
C31.78492.65012.64291.32363.60021.08102.95222.10914.48102.08133.8180
C41.78492.65012.64293.60021.32362.95221.08104.48102.10913.81802.0813
C52.68122.87051.32363.60024.24122.13524.08291.07985.12351.08214.1968
C62.68122.87053.60021.32364.24124.08292.13525.12351.07984.19681.0821
H72.46593.62291.08102.95222.13524.08292.85552.52084.82113.07694.5318
H82.46593.62292.95221.08104.08292.13522.85554.82112.52084.53183.0769
H93.70533.93962.10914.48101.07985.12352.52084.82115.91441.85485.1350
H103.70533.93964.48102.10915.12351.07984.82112.52085.91445.13501.8548
H112.77802.37182.08133.81801.08214.19683.07694.53181.85485.13503.8767
H122.77802.37183.81802.08134.19681.08214.53183.07695.13501.85483.8767

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 118.450 S1 C3 H7 116.576
S1 C4 C6 118.450 S1 C4 H8 116.576
O2 S1 C3 106.927 O2 S1 C4 106.927
C3 S1 C4 95.523 C3 C5 H9 122.372
C3 C5 H11 119.455 C4 C6 H10 122.372
C4 C6 H12 119.455 C5 C3 H7 124.928
C6 C4 H8 124.928 H9 C5 H11 118.173
H10 C6 H12 118.173
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability