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

using model chemistry: CBS-Q

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 no C2V 1A
1 2 yes C1 1A

Conformer 1 (C2V)

Jump to S1C2
Energy calculated at CBS-Q
 hartrees
Energy at 0K-553.408772
Energy at 298.15K-553.401441
Nuclear repulsion energy199.253414
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 CBS-Q
Rotational Constants (cm-1) from geometry optimized at CBS-Q
See section I.F.4 to change rotational constant units
Geometric Data calculated at CBS-Q
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1
Energy calculated at CBS-Q
 hartrees
Energy at 0K-553.410198
Energy at 298.15K-553.416293
HF Energy-552.417023
Nuclear repulsion energy202.200087
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 CBS-Q
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 3414 3414 13.63 70.49 0.62 0.77
2 A 3411 3411 8.42 73.14 0.69 0.81
3 A 3358 3358 7.43 161.61 0.21 0.35
4 A 3355 3355 9.70 89.59 0.39 0.56
5 A 3326 3326 3.12 65.61 0.32 0.48
6 A 3321 3321 5.12 76.09 0.16 0.28
7 A 1828 1828 23.82 24.84 0.55 0.71
8 A 1820 1820 19.76 64.26 0.09 0.17
9 A 1551 1551 5.06 20.69 0.34 0.50
10 A 1544 1544 5.04 35.43 0.45 0.62
11 A 1420 1420 3.52 17.69 0.24 0.38
12 A 1410 1410 15.49 16.05 0.47 0.64
13 A 1152 1152 5.32 5.99 0.75 0.86
14 A 1126 1126 21.46 2.08 0.74 0.85
15 A 1110 1110 22.09 2.62 0.74 0.85
16 A 1098 1098 20.79 1.57 0.59 0.74
17 A 1076 1076 32.66 2.11 0.74 0.85
18 A 1033 1033 43.71 2.28 0.75 0.86
19 A 802 802 9.40 1.79 0.54 0.70
20 A 743 743 1.99 5.85 0.18 0.30
21 A 690 690 19.51 5.05 0.74 0.85
22 A 661 661 10.59 10.07 0.69 0.82
23 A 485 485 0.53 6.84 0.74 0.85
24 A 397 397 0.52 4.31 0.24 0.39
25 A 230 230 1.70 5.11 0.68 0.81
26 A 135 135 4.28 6.47 0.75 0.86
27 A 89 89 1.85 10.79 0.72 0.84

Unscaled Zero Point Vibrational Energy (zpe) 20291.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 20291.6 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 CBS-Q
ABC
0.24726 0.09568 0.07233

See section I.F.4 to change rotational constant units
Geometric Data calculated at CBS-Q

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.012 -0.984 0.000
C2 1.111 0.342 0.408
C3 -1.564 -0.180 -0.037
C4 2.234 0.570 -0.248
C5 -1.817 1.113 -0.116
H6 0.842 0.914 1.282
H7 -2.370 -0.896 0.013
H8 2.924 1.328 0.088
H9 2.510 0.010 -1.126
H10 -1.043 1.858 -0.188
H11 -2.836 1.466 -0.115

Atom - Atom Distances (Å)
  S1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11
S11.77031.76962.72342.78532.43612.38333.71932.91493.03773.7581
C21.77032.76231.32003.07331.07873.71592.08762.10192.70084.1370
C31.76962.76233.87761.32062.95421.07864.73634.22142.10982.0814
C42.72341.32003.87764.08952.09664.83881.07841.07763.52135.1498
C52.78533.07331.32064.08953.01052.08794.74984.57831.07691.0778
H62.43611.07872.95422.09663.01053.89902.43463.06532.56953.9723
H72.38333.71591.07864.83882.08793.89905.74225.09203.06402.4106
H83.71932.08764.73631.07844.74982.43465.74221.83984.01115.7643
H92.91492.10194.22141.07764.57833.06535.09201.83984.11325.6317
H103.03772.70082.10983.52131.07692.56953.06404.01114.11321.8368
H113.75814.13702.08145.14981.07783.97232.41065.76435.63171.8368

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 122.931 S1 C2 H6 115.380
S1 C3 C5 128.078 S1 C3 H7 111.277
C2 S1 C3 102.582 C2 C4 H8 120.680
C2 C4 H9 122.163 C3 C5 H10 122.964
C3 C5 H11 120.080 C4 C2 H6 121.536
C5 C3 H7 120.645 H8 C4 H9 117.152
H10 C5 H11 116.956
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability