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

using model chemistry: QCISD/cc-pVDZ

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 QCISD/cc-pVDZ
Rotational Constants (cm-1) from geometry optimized at QCISD/cc-pVDZ
See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/cc-pVDZ
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1
Energy calculated at QCISD/cc-pVDZ
 hartrees
Energy at 0K-553.176234
Energy at 298.15K-553.181673
HF Energy-552.448357
Nuclear repulsion energy200.256895
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 QCISD/cc-pVDZ
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 3277 3144 7.18      
2 A 3272 3139 5.31      
3 A 3204 3073 6.25      
4 A 3194 3064 6.96      
5 A 3178 3049 1.41      
6 A 3170 3042 2.12      
7 A 1675 1607 26.79      
8 A 1668 1600 17.31      
9 A 1426 1368 4.52      
10 A 1420 1362 4.69      
11 A 1302 1249 2.37      
12 A 1291 1238 12.77      
13 A 1061 1018 7.26      
14 A 1034 992 9.46      
15 A 997 956 20.92      
16 A 984 944 32.34      
17 A 928 890 23.15      
18 A 890 854 29.63      
19 A 750 720 9.44      
20 A 701 672 3.89      
21 A 625 599 13.13      
22 A 599 575 9.68      
23 A 456 437 0.25      
24 A 367 352 0.47      
25 A 225 216 0.91      
26 A 138 133 3.11      
27 A 85 81 1.20      

Unscaled Zero Point Vibrational Energy (zpe) 18957.4 cm-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 18187.7 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 QCISD/cc-pVDZ
ABC
0.24937 0.09267 0.07058

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/cc-pVDZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.015 -0.998 0.003
C2 1.085 0.372 0.386
C3 -1.572 -0.194 -0.028
C4 2.268 0.564 -0.230
C5 -1.823 1.127 -0.129
H6 0.760 1.013 1.217
H7 -2.396 -0.917 0.043
H8 2.947 1.357 0.107
H9 2.592 -0.066 -1.067
H10 -1.025 1.871 -0.228
H11 -2.857 1.487 -0.117

Atom - Atom Distances (Å)
  S1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11
S11.78021.77902.75182.81222.46402.41253.76192.94213.06043.7998
C21.78022.74841.34783.04791.09863.72792.12462.13872.66024.1279
C31.77902.74843.91981.34882.90611.09794.77974.29362.14642.1183
C42.75181.34783.91984.13052.13824.90131.09651.09633.54285.2091
C52.81223.04791.34884.13052.91432.12974.78054.66791.09551.0957
H62.46401.09862.90612.13822.91433.88082.47693.12062.45173.8844
H72.41253.72791.09794.90132.12973.88085.80685.18033.11882.4530
H83.76192.12464.77971.09654.78052.47695.80681.87814.01855.8097
H92.94212.13874.29361.09634.66793.12065.18031.87814.18755.7451
H103.06042.66022.14643.54281.09552.45173.11884.01854.18751.8756
H113.79984.12792.11835.20911.09573.88442.45305.80975.74511.8756

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 122.623 S1 C2 H6 115.682
S1 C3 C5 127.540 S1 C3 H7 111.784
C2 S1 C3 101.106 C2 C4 H8 120.385
C2 C4 H9 121.760 C3 C5 H10 122.495
C3 C5 H11 119.765 C4 C2 H6 121.523
C5 C3 H7 120.675 H8 C4 H9 117.850
H10 C5 H11 117.739
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability