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All results from a given calculation for CH2CHSCHCH2 (Divinyl sulfide)

using model chemistry: CCSD=FULL/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 2 yes C1 1A

Conformer 1 (C2V)

Jump to S1C2
Vibrational Frequencies calculated at CCSD=FULL/TZVP
Rotational Constants (cm-1) from geometry optimized at CCSD=FULL/TZVP
See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/TZVP
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1
Energy calculated at CCSD=FULL/TZVP
 hartrees
Energy at 0K-553.340342
Energy at 298.15K-553.345804
HF Energy-552.492253
Nuclear repulsion energy201.704166
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 CCSD=FULL/TZVP
Mode Number Symmetry Frequency
(cm-1)		 Scaled Frequency
(cm-1)		 IR Intensities
(km mol-1)		 Raman Act
(Å4/u)		 Dep P Dep U
1 A 3282 3110 8.30      
2 A 3277 3105 6.30      
3 A 3218 3049 5.90      
4 A 3208 3040 6.16      
5 A 3190 3023 1.65      
6 A 3183 3016 2.98      
7 A 1683 1594 27.50      
8 A 1674 1586 23.10      
9 A 1456 1380 4.97      
10 A 1451 1375 5.88      
11 A 1330 1261 2.45      
12 A 1323 1253 10.73      
13 A 1078 1022 7.89      
14 A 1053 998 10.09      
15 A 1003 951 32.04      
16 A 992 940 29.76      
17 A 882 835 29.57      
18 A 860 815 37.15      
19 A 751 712 8.92      
20 A 703 666 4.05      
21 A 636 602 15.95      
22 A 595 564 12.72      
23 A 461 437 0.47      
24 A 375 355 0.50      
25 A 230 218 0.92      
26 A 134 127 2.66      
27 A 89 84 1.41      

Unscaled Zero Point Vibrational Energy (zpe) 19058.4 cm-1
Scaled (by 0.9475) Zero Point Vibrational Energy (zpe) 18057.9 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 CCSD=FULL/TZVP
ABC
0.25079 0.09431 0.07165

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/TZVP

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.012 -0.998 0.002
C2 1.082 0.368 0.386
C3 -1.565 -0.184 -0.032
C4 2.246 0.564 -0.230
C5 -1.801 1.124 -0.123
H6 0.772 0.979 1.226
H7 -2.382 -0.892 0.040
H8 2.920 1.343 0.100
H9 2.553 -0.042 -1.072
H10 -1.010 1.854 -0.221
H11 -2.818 1.491 -0.117

Atom - Atom Distances (Å)
  S1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11
S11.77691.77522.73482.79352.44552.39713.73362.91963.03713.7704
C21.77692.73651.33123.02331.08353.70242.09982.11172.63604.0891
C31.77522.73653.88871.33252.89791.08294.73994.25042.12112.0934
C42.73481.33123.88874.08632.11284.85871.08191.08173.50145.1488
C52.79353.02331.33254.08632.90842.10424.73104.60631.08091.0812
H62.44551.08352.89792.11282.90843.85392.45223.08132.45543.8665
H72.39713.70241.08294.85872.10423.85395.75395.13023.08072.4271
H83.73362.09984.73991.08194.73102.45225.75391.85063.97555.7437
H92.91962.11174.25041.08174.60633.08135.13021.85064.12485.6667
H103.03712.63602.12113.50141.08092.45543.08073.97554.12481.8473
H113.77044.08912.09345.14881.08123.86652.42715.74375.66671.8473

picture of Divinyl sulfide state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 C2 C4 122.616 S1 C2 H6 115.366
S1 C3 C5 127.450 S1 C3 H7 111.707
C2 S1 C3 100.780 C2 C4 H8 120.606
C2 C4 H9 121.792 C3 C5 H10 122.677
C3 C5 H11 119.930 C4 C2 H6 121.750
C5 C3 H7 120.842 H8 C4 H9 117.602
H10 C5 H11 117.387
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability