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

using model chemistry: MP2=FULL/3-21G

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 MP2=FULL/3-21G
Rotational Constants (cm-1) from geometry optimized at MP2=FULL/3-21G
See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/3-21G
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1
Energy calculated at MP2=FULL/3-21G
 hartrees
Energy at 0K-550.033195
Energy at 298.15K-550.038566
HF Energy-549.602593
Nuclear repulsion energy198.030110
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 MP2=FULL/3-21G
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 3129 5.74      
2 A 3276 3128 5.13      
3 A 3238 3092 4.12      
4 A 3231 3085 3.79      
5 A 3187 3043 1.32      
6 A 3183 3039 2.27      
7 A 1663 1588 12.13      
8 A 1655 1580 16.89      
9 A 1498 1431 3.19      
10 A 1493 1426 9.77      
11 A 1347 1286 3.77      
12 A 1340 1280 24.53      
13 A 1105 1055 7.12      
14 A 1090 1041 10.54      
15 A 1039 992 34.30      
16 A 1029 983 52.26      
17 A 1006 960 21.96      
18 A 968 925 35.59      
19 A 682 651 13.22      
20 A 652 623 6.59      
21 A 629 601 12.90      
22 A 613 585 12.34      
23 A 432 412 0.48      
24 A 380 363 0.56      
25 A 210 201 0.90      
26 A 124 118 2.62      
27 A 65 63 1.43      

Unscaled Zero Point Vibrational Energy (zpe) 19206.0 cm-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 18337.9 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 MP2=FULL/3-21G
ABC
0.21541 0.09704 0.07131

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/3-21G

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 -0.025 -1.080 -0.029
C2 1.145 0.261 0.488
C3 -1.601 -0.103 -0.046
C4 2.170 0.639 -0.283
C5 -1.687 1.230 -0.087
H6 0.959 0.678 1.472
H7 -2.472 -0.749 -0.020
H8 2.888 1.379 0.060
H9 2.328 0.215 -1.269
H10 -0.808 1.864 -0.131
H11 -2.654 1.724 -0.083

Atom - Atom Distances (Å)
  S1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11
S11.85321.85402.80012.84642.51202.46933.81322.95833.04733.8435
C21.85322.82141.33723.04821.08483.78972.11432.11802.60084.1105
C31.85402.82143.85141.33723.07691.08424.72904.12732.12282.1090
C42.80011.33723.85143.90752.13254.85281.08611.08473.22344.9486
C52.84643.04821.33723.90753.12002.13014.58014.30661.08471.0853
H62.51201.08483.07692.13253.12004.00402.49103.09812.66364.0694
H72.46933.78971.08424.85282.13014.00405.76775.05263.09952.4799
H83.81322.11434.72901.08614.58012.49105.76771.85313.73245.5546
H92.95832.11804.12731.08474.30663.09815.05261.85313.72035.3384
H103.04732.60082.12283.22341.08472.66363.09953.73243.72031.8521
H113.84354.11052.10904.94861.08534.06942.47995.55465.33841.8521

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 121.890 S1 C2 H6 114.993
S1 C3 C5 125.463 S1 C3 H7 111.667
C2 S1 C3 99.112 C2 C4 H8 121.148
C2 C4 H9 121.632 C3 C5 H10 122.102
C3 C5 H11 120.702 C4 C2 H6 123.066
C5 C3 H7 122.870 H8 C4 H9 117.216
H10 C5 H11 117.195
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability