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

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

Conformer 2 (C1)

Jump to S1C1
Energy calculated at CCSD/aug-cc-pVDZ
 hartrees
Energy at 0K-553.211911
Energy at 298.15K-553.217361
HF Energy-552.457212
Nuclear repulsion energy200.341021
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/aug-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 3264 3145 7.27      
2 A 3260 3141 5.27      
3 A 3199 3082 5.13      
4 A 3186 3069 6.03      
5 A 3167 3051 1.50      
6 A 3159 3044 2.60      
7 A 1663 1602 28.49      
8 A 1653 1593 27.83      
9 A 1426 1374 4.97      
10 A 1422 1369 5.53      
11 A 1300 1253 3.26      
12 A 1287 1240 10.87      
13 A 1058 1019 6.67      
14 A 1032 994 7.97      
15 A 983 947 29.18      
16 A 972 937 32.57      
17 A 944 909 19.82      
18 A 906 873 31.19      
19 A 743 716 10.34      
20 A 697 671 4.20      
21 A 626 603 16.56      
22 A 597 575 13.29      
23 A 451 434 0.18      
24 A 370 357 0.49      
25 A 230 221 1.07      
26 A 141 136 3.14      
27 A 81 78 1.28      

Unscaled Zero Point Vibrational Energy (zpe) 18908.7 cm-1
Scaled (by 0.9634) Zero Point Vibrational Energy (zpe) 18216.6 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/aug-cc-pVDZ
ABC
0.24308 0.09409 0.07119

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.006 -1.010 0.002
C2 1.088 0.349 0.408
C3 -1.571 -0.181 -0.041
C4 2.246 0.576 -0.245
C5 -1.789 1.149 -0.120
H6 0.787 0.945 1.278
H7 -2.405 -0.890 0.005
H8 2.932 1.356 0.098
H9 2.538 -0.016 -1.118
H10 -0.974 1.874 -0.191
H11 -2.814 1.532 -0.121

Atom - Atom Distances (Å)
  S1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11
S11.78411.78152.75562.81022.46172.41393.76462.94193.05203.7982
C21.78412.74781.34863.03261.09673.72812.12402.13652.63354.1113
C31.78152.74783.89601.34992.92651.09594.75994.25032.14522.1180
C42.75561.34863.89604.07752.14134.88271.09471.09433.47205.1506
C52.81023.03261.34994.07752.93782.13314.73094.59071.09361.0938
H62.46171.09672.92652.14132.93783.89562.48253.11942.47363.9071
H72.41393.72811.09594.88272.13313.89565.79135.14353.11852.4591
H83.76462.12404.75991.09474.73092.48255.79131.87583.95075.7527
H92.94192.13654.25031.09434.59073.11945.14351.87584.09425.6592
H103.05202.63352.14523.47201.09362.47363.11853.95074.09421.8728
H113.79824.11132.11805.15061.09383.90712.45915.75275.65921.8728

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 122.590 S1 C2 H6 115.335
S1 C3 C5 127.097 S1 C3 H7 111.832
C2 S1 C3 100.821 C2 C4 H8 120.403
C2 C4 H9 121.645 C3 C5 H10 122.433
C3 C5 H11 119.790 C4 C2 H6 121.915
C5 C3 H7 121.072 H8 C4 H9 117.945
H10 C5 H11 117.775
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability