return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: B2PLYP=FULL/6-31G

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 B2PLYP=FULL/6-31G
Rotational Constants (cm-1) from geometry optimized at B2PLYP=FULL/6-31G
See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-31G
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1
Energy calculated at B2PLYP=FULL/6-31G
 hartrees
Energy at 0K-553.673884
Energy at 298.15K-553.679263
HF Energy-553.528286
Nuclear repulsion energy197.679110
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 B2PLYP=FULL/6-31G
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 3282 3282 11.32      
2 A 3281 3281 9.68      
3 A 3241 3241 5.75      
4 A 3226 3226 6.03      
5 A 3189 3189 1.84      
6 A 3186 3186 2.59      
7 A 1675 1675 27.44      
8 A 1667 1667 25.11      
9 A 1473 1473 4.06      
10 A 1469 1469 8.94      
11 A 1340 1340 3.89      
12 A 1331 1331 20.10      
13 A 1089 1089 12.85      
14 A 1069 1069 9.55      
15 A 1023 1023 26.43      
16 A 1011 1011 54.16      
17 A 981 981 31.35      
18 A 953 953 44.61      
19 A 694 694 14.71      
20 A 653 653 0.92      
21 A 632 632 19.84      
22 A 613 613 13.61      
23 A 448 448 0.53      
24 A 371 371 0.72      
25 A 206 206 1.05      
26 A 131 131 3.37      
27 A 78 78 1.72      

Unscaled Zero Point Vibrational Energy (zpe) 19155.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 19155.6 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 B2PLYP=FULL/6-31G
ABC
0.23898 0.09046 0.06864

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-31G

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.006 -1.027 -0.011
C2 1.127 0.367 0.405
C3 -1.618 -0.168 -0.015
C4 2.287 0.581 -0.229
C5 -1.823 1.151 -0.131
H6 0.797 0.962 1.250
H7 -2.431 -0.877 0.094
H8 2.964 1.361 0.104
H9 2.598 -0.014 -1.081
H10 -1.015 1.862 -0.265
H11 -2.831 1.553 -0.102

Atom - Atom Distances (Å)
  S1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11
S11.83711.83752.79952.84712.48492.44383.80402.98243.07473.8356
C21.83712.82811.33903.09921.08543.78212.11032.12562.69614.1626
C31.83752.82813.98191.33972.95161.08434.83214.35182.13182.1066
C42.79951.33903.98194.15072.13434.94861.08571.08463.54185.2110
C52.84713.09921.33974.15072.96822.12904.79784.67021.08461.0852
H62.48491.08542.95162.13432.96823.89092.48413.10402.52783.9168
H72.44383.78211.08434.94862.12903.89095.84115.23663.10392.4697
H83.80402.11034.83211.08574.79782.48415.84111.85184.02745.8021
H92.98242.12564.35181.08464.67023.10405.23661.85184.15195.7350
H103.07472.69612.13183.54181.08462.52783.10394.02744.15191.8496
H113.83564.16262.10665.21101.08523.91682.46975.80215.73501.8496

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 122.866 S1 C2 H6 113.993
S1 C3 C5 126.594 S1 C3 H7 110.881
C2 S1 C3 100.642 C2 C4 H8 120.647
C2 C4 H9 122.224 C3 C5 H10 122.784
C3 C5 H11 120.260 C4 C2 H6 123.024
C5 C3 H7 122.525 H8 C4 H9 117.127
H10 C5 H11 116.953
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability