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All results from a given calculation for S2F10 (disulphur decafluoride)

using model chemistry: MP2=FULL/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D4D 1A1
Energy calculated at MP2=FULL/cc-pVTZ
 hartrees
Energy at 0K-1792.778882
Energy at 298.15K 
HF Energy-1789.589137
Nuclear repulsion energy1478.217800
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-pVTZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 942 894 0.00      
2 A1 702 667 0.00      
3 A1 640 608 0.00      
4 A1 252 239 0.00      
5 B1 110 104 0.00      
6 B2 844 802 636.31      
7 B2 688 653 22.11      
8 B2 551 523 218.30      
9 E1 963 914 664.28      
9 E1 963 914 664.28      
10 E1 569 540 18.38      
10 E1 569 540 18.38      
11 E1 415 394 1.84      
11 E1 415 394 1.84      
12 E1 186 177 0.28      
12 E1 186 177 0.28      
13 E2 638 606 0.00      
13 E2 638 606 0.00      
14 E2 502 476 0.00      
14 E2 502 476 0.00      
15 E2 344 326 0.00      
15 E2 344 326 0.00      
16 E3 885 841 0.00      
16 E3 885 841 0.00      
17 E3 580 550 0.00      
17 E3 580 550 0.00      
18 E3 424 403 0.00      
18 E3 424 403 0.00      
19 E3 257 244 0.00      
19 E3 257 244 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 8127.1 cm-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 7715.9 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/cc-pVTZ
ABC
0.04417 0.02254 0.02254

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

Point Group is D4d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.134
S2 0.000 0.000 -1.134
F3 0.000 1.585 1.139
F4 -1.585 0.000 1.139
F5 0.000 -1.585 1.139
F6 1.585 0.000 1.139
F7 0.000 0.000 2.702
F8 1.121 1.121 -1.139
F9 1.121 -1.121 -1.139
F10 -1.121 -1.121 -1.139
F11 -1.121 1.121 -1.139
F12 0.000 0.000 -2.702

Atom - Atom Distances (Å)
  S1 S2 F3 F4 F5 F6 F7 F8 F9 F10 F11 F12
S12.26781.58471.58471.58471.58471.56802.77112.77112.77112.77113.8358
S22.26782.77112.77112.77112.77113.83581.58471.58471.58471.58471.5680
F31.58472.77112.24113.16942.24112.22552.58153.71043.71042.58154.1554
F41.58472.77112.24112.24113.16942.22553.71043.71042.58152.58154.1554
F51.58472.77113.16942.24112.24112.22553.71042.58152.58153.71044.1554
F61.58472.77112.24113.16942.24112.22552.58152.58153.71043.71044.1554
F71.56803.83582.22552.22552.22552.22554.15544.15544.15544.15545.4038
F82.77111.58472.58153.71043.71042.58154.15542.24113.16942.24112.2255
F92.77111.58473.71043.71042.58152.58154.15542.24112.24113.16942.2255
F102.77111.58473.71042.58152.58153.71044.15543.16942.24112.24112.2255
F112.77111.58472.58152.58153.71043.71044.15542.24113.16942.24112.2255
F123.83581.56804.15544.15544.15544.15545.40382.22552.22552.22552.2255

picture of disulphur decafluoride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 F8 90.199 S1 S2 F9 90.199
S1 S2 F10 90.199 S1 S2 F11 90.199
S1 S2 F12 180.000 S2 S1 F3 90.199
S2 S1 F4 90.199 S2 S1 F5 90.199
S2 S1 F6 90.199 S2 S1 F7 180.000
F3 S1 F4 89.999 F3 S1 F5 179.602
F3 S1 F6 89.999 F3 S1 F7 89.801
F4 S1 F5 89.999 F4 S1 F6 179.602
F4 S1 F7 89.801 F5 S1 F6 89.999
F5 S1 F7 89.801 F6 S1 F7 89.801
F8 S2 F9 89.999 F8 S2 F10 179.602
F8 S2 F11 89.999 F8 S2 F12 89.801
F9 S2 F10 89.999 F9 S2 F11 179.602
F9 S2 F12 89.801 F10 S2 F11 89.999
F10 S2 F12 89.801 F11 S2 F12 89.801
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability