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

using model chemistry: MP3/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 MP3/cc-pVDZ
Rotational Constants (cm-1) from geometry optimized at MP3/cc-pVDZ
See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/cc-pVDZ
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1
Energy calculated at MP3/cc-pVDZ
 hartrees
Energy at 0K-553.166377
Energy at 298.15K-553.171851
HF Energy-552.448945
Nuclear repulsion energy200.620954
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 MP3/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 3303 3131 6.35      
2 A 3299 3127 4.70      
3 A 3233 3065 5.49      
4 A 3221 3053 6.00      
5 A 3204 3037 0.92      
6 A 3197 3030 1.42      
7 A 1693 1604 27.87      
8 A 1683 1596 20.60      
9 A 1433 1359 4.36      
10 A 1428 1354 4.81      
11 A 1309 1241 2.42      
12 A 1298 1230 12.30      
13 A 1067 1012 7.02      
14 A 1040 986 10.95      
15 A 1006 954 20.71      
16 A 994 942 32.83      
17 A 935 886 25.26      
18 A 898 851 31.43      
19 A 756 717 10.13      
20 A 706 670 4.14      
21 A 631 598 13.50      
22 A 606 574 10.31      
23 A 460 436 0.24      
24 A 370 350 0.50      
25 A 226 214 0.95      
26 A 141 134 3.28      
27 A 85 80 1.22      

Unscaled Zero Point Vibrational Energy (zpe) 19110.3 cm-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 18114.7 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 MP3/cc-pVDZ
ABC
0.25081 0.09292 0.07081

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/cc-pVDZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.014 -0.995 0.002
C2 1.083 0.373 0.384
C3 -1.571 -0.194 -0.025
C4 2.266 0.562 -0.227
C5 -1.820 1.124 -0.130
H6 0.755 1.015 1.211
H7 -2.393 -0.914 0.054
H8 2.943 1.353 0.110
H9 2.591 -0.070 -1.060
H10 -1.022 1.865 -0.240
H11 -2.852 1.485 -0.114

Atom - Atom Distances (Å)
  S1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11
S11.77751.77612.74692.80572.45932.40923.75522.93653.05123.7921
C21.77752.74461.34463.04241.09673.72152.12002.13412.65454.1197
C31.77612.74463.91581.34592.89781.09584.77344.29072.14172.1142
C42.74691.34463.91584.12532.13424.89531.09471.09453.53685.2020
C52.80573.04241.34594.12532.90512.12574.77394.66321.09391.0938
H62.45931.09672.89782.13422.90513.86882.47223.11482.44623.8713
H72.40923.72151.09584.89532.12573.86885.79785.17663.11272.4487
H83.75522.12004.77341.09474.77392.47225.79781.87554.01275.8006
H92.93652.13414.29071.09454.66323.11485.17661.87554.17985.7396
H103.05122.65452.14173.53681.09392.44623.11274.01274.17981.8733
H113.79214.11972.11425.20201.09383.87132.44875.80065.73961.8733

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 122.640 S1 C2 H6 115.621
S1 C3 C5 127.430 S1 C3 H7 111.856
C2 S1 C3 101.130 C2 C4 H8 120.359
C2 C4 H9 121.740 C3 C5 H10 122.423
C3 C5 H11 119.767 C4 C2 H6 121.568
C5 C3 H7 120.714 H8 C4 H9 117.895
H10 C5 H11 117.809
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability