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All results from a given calculation for CH3SSSCH3 (dimethyl trisulfide)

using model chemistry: MP2/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at MP2/TZVP
 hartrees
Energy at 0K-1272.569699
Energy at 298.15K-1272.576014
HF Energy-1271.861111
Nuclear repulsion energy364.673051
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/TZVP
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A 3215 3047 6.63      
2 A 3204 3037 0.06      
3 A 3098 2937 4.36      
4 A 1492 1414 7.97      
5 A 1465 1389 7.87      
6 A 1392 1320 0.38      
7 A 1003 951 0.83      
8 A 998 946 2.45      
9 A 733 695 0.12      
10 A 501 475 0.25      
11 A 275 261 0.32      
12 A 200 189 0.96      
13 A 165 156 1.67      
14 A 64 61 1.90      
15 B 3214 3047 3.02      
16 B 3204 3037 6.01      
17 B 3098 2937 32.92      
18 B 1490 1412 12.05      
19 B 1464 1388 8.72      
20 B 1395 1322 6.63      
21 B 1002 950 0.63      
22 B 993 941 12.24      
23 B 731 693 1.04      
24 B 495 469 15.04      
25 B 279 264 0.90      
26 B 198 187 0.81      
27 B 95 90 3.67      

Unscaled Zero Point Vibrational Energy (zpe) 17731.2 cm-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 16807.4 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/TZVP
ABC
0.14528 0.04656 0.04648

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/TZVP

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.103
S2 0.000 1.653 -0.151
S3 0.000 -1.653 -0.151
C4 1.741 1.683 -0.673
C5 -1.741 -1.683 -0.673
H6 1.856 2.536 -1.340
H7 -1.856 -2.536 -1.340
H8 2.396 1.799 0.186
H9 1.986 0.771 -1.212
H10 -2.396 -1.799 0.186
H11 -1.986 -0.771 -1.212

Atom - Atom Distances (Å)
  S1 S2 S3 C4 C5 H6 H7 H8 H9 H10 H11
S12.07562.07563.00323.00323.98093.98093.13363.14573.13363.1457
S22.07563.30661.81753.79942.37414.73382.42402.41774.21623.3080
S32.07563.30663.79941.81754.73382.37414.21623.30802.42402.4177
C43.00321.81753.79944.84321.08915.58431.08681.08765.47554.4944
C53.00323.79941.81754.84325.58431.08915.47554.49441.08681.0876
H63.98092.37414.73381.08915.58436.28521.77931.77506.26145.0704
H73.98094.73382.37415.58431.08916.28526.26145.07041.77931.7750
H83.13362.42404.21621.08685.47551.77936.26141.78355.99285.2687
H93.14572.41773.30801.08764.49441.77505.07041.78355.26874.2601
H103.13364.21622.42405.47551.08686.26141.77935.99285.26871.7835
H113.14573.30802.41774.49441.08765.07041.77505.26874.26011.7835

picture of dimethyl trisulfide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 C4 100.754 S1 S3 C5 100.754
S2 S1 S3 105.604 S2 C4 H6 106.836
S2 C4 H8 110.626 S2 C4 H9 110.112
S3 C5 H7 106.836 S3 C5 H10 110.626
S3 C5 H11 110.112 H6 C4 H8 109.717
H6 C4 H9 109.264 H7 C5 H10 109.717
H7 C5 H11 109.264 H8 C4 H9 110.219
H10 C5 H11 110.219
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability