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: MP2=FULL/cc-pVQZ

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

Conformer 2 (C1)

Jump to S1C1
Energy calculated at MP2=FULL/cc-pVQZ
 hartrees
Energy at 0K-553.579549
Energy at 298.15K-553.585114
HF Energy-552.526779
Nuclear repulsion energy203.954104
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/cc-pVQZ
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 3303 3161 2.10      
2 A 3300 3159 1.50      
3 A 3223 3084 2.87      
4 A 3206 3069 4.33      
5 A 3201 3064 0.15      
6 A 3193 3056 0.77      
7 A 1651 1580 34.27      
8 A 1639 1569 28.83      
9 A 1432 1371 5.19      
10 A 1428 1367 5.82      
11 A 1304 1248 2.23      
12 A 1291 1236 7.10      
13 A 1066 1020 5.67      
14 A 1037 992 13.72      
15 A 1012 968 23.42      
16 A 997 954 27.77      
17 A 943 902 31.07      
18 A 902 863 37.77      
19 A 770 737 11.09      
20 A 721 690 5.28      
21 A 642 614 15.45      
22 A 617 590 13.25      
23 A 464 444 0.43      
24 A 371 355 0.52      
25 A 241 231 0.99      
26 A 161 154 3.84      
27 A 89 85 1.09      

Unscaled Zero Point Vibrational Energy (zpe) 19100.2 cm-1
Scaled (by 0.9571) Zero Point Vibrational Energy (zpe) 18280.8 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/cc-pVQZ
ABC
0.25958 0.09622 0.07313

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.015 -0.978 0.011
C2 1.053 0.378 0.364
C3 -1.544 -0.199 -0.037
C4 2.236 0.547 -0.222
C5 -1.788 1.108 -0.123
H6 0.712 1.034 1.151
H7 -2.355 -0.908 0.016
H8 2.894 1.335 0.103
H9 2.566 -0.101 -1.017
H10 -0.998 1.835 -0.208
H11 -2.805 1.460 -0.121

Atom - Atom Distances (Å)
  S1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11
S11.74411.74342.70462.76042.41572.37113.69482.88722.99803.7303
C21.74412.69031.33052.97331.08063.65982.09122.10302.58004.0363
C31.74342.69033.85721.33202.83201.07934.69764.22622.11242.0855
C42.70461.33053.85724.06392.10854.82231.07711.07713.48115.1239
C52.76042.97331.33204.06392.80672.09944.69274.60591.07661.0764
H62.41571.08062.83202.10852.80673.80412.43963.07022.32633.7642
H72.37113.65981.07934.82232.09943.80415.70945.09293.06892.4150
H83.69482.09124.69761.07714.69272.43965.70941.85033.93625.7046
H92.88722.10304.22621.07714.60593.07025.09291.85034.13565.6642
H102.99802.58002.11243.48111.07662.32633.06893.93624.13561.8472
H113.73034.03632.08555.12391.07643.76422.41505.70465.66421.8472

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 122.632 S1 C2 H6 115.552
S1 C3 C5 127.166 S1 C3 H7 112.125
C2 S1 C3 100.960 C2 C4 H8 120.226
C2 C4 H9 121.379 C3 C5 H10 122.217
C3 C5 H11 119.601 C4 C2 H6 121.631
C5 C3 H7 120.709 H8 C4 H9 118.391
H10 C5 H11 118.178
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability