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

using model chemistry: QCISD(T)=FULL/6-31+G**

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(T)=FULL/6-31+G**
Rotational Constants (cm-1) from geometry optimized at QCISD(T)=FULL/6-31+G**
See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)=FULL/6-31+G**
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1
Energy calculated at QCISD(T)=FULL/6-31+G**
 hartrees
Energy at 0K-553.223408
Energy at 298.15K-553.228852
HF Energy-552.434590
Nuclear repulsion energy201.505845
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(T)=FULL/6-31+G**
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 3305 3305        
2 A 3300 3300        
3 A 3231 3231        
4 A 3217 3217        
5 A 3208 3208        
6 A 3199 3199        
7 A 1663 1663        
8 A 1653 1653        
9 A 1452 1452        
10 A 1447 1447        
11 A 1325 1325        
12 A 1321 1321        
13 A 1079 1079        
14 A 1054 1054        
15 A 991 991        
16 A 981 981        
17 A 906 906        
18 A 869 869        
19 A 755 755        
20 A 705 705        
21 A 628 628        
22 A 595 595        
23 A 459 459        
24 A 372 372        
25 A 226 226        
26 A 138 138        
27 A 91 91        

Unscaled Zero Point Vibrational Energy (zpe) 19085.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 19085.3 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(T)=FULL/6-31+G**
ABC
0.24813 0.09454 0.07167

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)=FULL/6-31+G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.010 -1.001 0.003
C2 1.077 0.355 0.394
C3 -1.559 -0.188 -0.037
C4 2.245 0.572 -0.236
C5 -1.797 1.135 -0.121
H6 0.770 0.962 1.241
H7 -2.382 -0.892 0.018
H8 2.918 1.348 0.107
H9 2.553 -0.022 -1.087
H10 -1.003 1.866 -0.201
H11 -2.815 1.500 -0.118

Atom - Atom Distances (Å)
  S1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11
S11.76881.76782.74292.80032.44142.39463.73912.93423.04783.7752
C21.76882.72541.34513.02141.08563.69572.11162.12512.63894.0890
C31.76782.72543.88451.34672.89461.08454.73554.24722.13452.1057
C42.74291.34513.88454.08262.12344.85981.08281.08273.49735.1465
C52.80033.02141.34674.08262.91052.11484.72524.60351.08201.0821
H62.44141.08562.89462.12342.91053.85552.45963.09302.45803.8716
H72.39463.69571.08454.85982.11483.85555.75465.13133.09182.4352
H83.73912.11164.73551.08284.72522.45965.75461.85373.96775.7400
H92.93422.12514.24721.08274.60353.09305.13131.85374.12305.6636
H103.04782.63892.13453.49731.08202.45803.09183.96774.12301.8506
H113.77524.08902.10575.14651.08213.87162.43525.74005.66361.8506

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 122.917 S1 C2 H6 115.495
S1 C3 C5 127.562 S1 C3 H7 111.940
C2 S1 C3 100.822 C2 C4 H8 120.469
C2 C4 H9 121.791 C3 C5 H10 122.634
C3 C5 H11 119.815 C4 C2 H6 121.386
C5 C3 H7 120.498 H8 C4 H9 117.736
H10 C5 H11 117.549
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability