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

using model chemistry: MP2/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/6-31G
 hartrees
Energy at 0K-627.594075
Energy at 298.15K-627.600033
Nuclear repulsion energy278.382007
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 MP2/6-31G
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' 3278 3137 0.54      
2 A' 3241 3101 4.93      
3 A' 3166 3029 6.42      
4 A' 1654 1583 5.56      
5 A' 1452 1390 19.00      
6 A' 1311 1254 6.43      
7 A' 1045 999 7.60      
8 A' 1034 989 75.95      
9 A' 963 922 0.19      
10 A' 834 798 41.18      
11 A' 692 662 77.91      
12 A' 588 563 0.91      
13 A' 469 449 1.81      
14 A' 282 270 6.05      
15 A' 196 187 4.97      
16 A' 88 84 0.68      
17 A" 3278 3136 1.99      
18 A" 3239 3099 3.57      
19 A" 3165 3028 6.33      
20 A" 1646 1575 15.48      
21 A" 1449 1386 1.24      
22 A" 1291 1236 28.99      
23 A" 1036 992 6.13      
24 A" 1026 982 58.37      
25 A" 962 920 1.08      
26 A" 602 576 19.26      
27 A" 586 560 1.08      
28 A" 442 423 2.35      
29 A" 238 227 15.85      
30 A" 152 145 0.66      

Unscaled Zero Point Vibrational Energy (zpe) 19701.3 cm-1
Scaled (by 0.9568) Zero Point Vibrational Energy (zpe) 18850.2 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 MP2/6-31G
ABC
0.14684 0.07094 0.06384

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.606 -0.595 0.000
O2 1.346 0.915 0.000
C3 -0.642 -0.510 1.407
C4 -0.642 -0.510 -1.407
C5 -0.642 0.581 2.189
C6 -0.642 0.581 -2.189
H7 -1.267 -1.396 1.502
H8 -1.267 -1.396 -1.502
H9 -1.321 0.676 3.033
H10 -1.321 0.676 -3.033
H11 0.055 1.393 1.976
H12 0.055 1.393 -1.976

Atom - Atom Distances (Å)
  S1 O2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12
S11.68191.88231.88232.77982.77982.53082.53083.81153.81152.85652.8565
O21.68192.82222.82222.97552.97553.79823.79824.04644.04642.40812.4081
C31.88232.82222.81451.34213.75771.08803.10482.12434.64612.10563.9440
C41.88232.82222.81453.75771.34213.10481.08804.64612.12433.94402.1056
C52.77982.97551.34213.75774.37702.18374.23311.08835.26661.09144.2997
C62.77982.97553.75771.34214.37704.23312.18375.26661.08834.29971.0914
H72.53083.79821.08803.10482.18374.23313.00452.57644.98643.12274.6501
H82.53083.79823.10481.08804.23312.18373.00454.98642.57644.65013.1227
H93.81154.04642.12434.64611.08835.26662.57644.98646.06631.87825.2440
H103.81154.04644.64612.12435.26661.08834.98642.57646.06635.24401.8782
H112.85652.40812.10563.94401.09144.29973.12274.65011.87825.24403.9517
H122.85652.40813.94402.10564.29971.09144.65013.12275.24401.87823.9517

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 118.140 S1 C3 H7 114.188
S1 C4 C6 118.140 S1 C4 H8 114.188
O2 S1 C3 104.571 O2 S1 C4 104.571
C3 S1 C4 96.767 C3 C5 H9 121.521
C3 C5 H11 119.464 C4 C6 H10 121.521
C4 C6 H12 119.464 C5 C3 H7 127.641
C6 C4 H8 127.641 H9 C5 H11 119.014
H10 C6 H12 119.014
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability