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

using model chemistry: B2PLYP=FULL/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D4D 1A1
Energy calculated at B2PLYP=FULL/cc-pVDZ
 hartrees
Energy at 0K-1793.595365
Energy at 298.15K 
HF Energy-1792.852037
Nuclear repulsion energy1443.903497
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/cc-pVDZ
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 920 881 0.00      
2 A1 595 570 0.00      
3 A1 236 226 0.00      
4 B1 97 93 0.00      
5 B2 839 804 614.69      
6 B2 527 505 244.64      
7 E1 382 366 2.23      
8 E1 382 366 2.23      
9 E1 170 163 0.53      
9 E1 170 163 0.53      
10 E2 957 918 615.23      
10 E2 957 918 615.23      
11 E2 891 854 0.00      
11 E2 891 854 0.00      
12 E2 672 644 0.00      
12 E2 653 626 0.47      
13 E2 636 610 0.00      
13 E2 636 610 0.00      
14 E2 530 508 0.00      
14 E2 530 508 0.00      
15 E2 521 500 21.44      
15 E2 521 500 21.44      
16 E2 457 438 0.00      
16 E2 457 438 0.00      
17 E2 317 304 0.00      
17 E2 317 304 0.00      
18 E3 387 371 0.00      
18 E3 387 371 0.00      
19 E3 235 225 0.00      
19 E3 235 225 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 7752.0 cm-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 7430.3 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 B2PLYP=FULL/cc-pVDZ
ABC
0.04188 0.02163 0.02163

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

Point Group is D4d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.154
S2 0.000 0.000 -1.154
F3 0.000 1.627 1.156
F4 -1.627 0.000 1.156
F5 0.000 -1.627 1.156
F6 1.627 0.000 1.156
F7 0.000 0.000 2.763
F8 1.151 1.151 -1.156
F9 1.151 -1.151 -1.156
F10 -1.151 -1.151 -1.156
F11 -1.151 1.151 -1.156
F12 0.000 0.000 -2.763

Atom - Atom Distances (Å)
  S1 S2 F3 F4 F5 F6 F7 F8 F9 F10 F11 F12
S12.30761.62731.62731.62731.62731.60882.82552.82552.82552.82553.9163
S22.30762.82552.82552.82552.82553.91631.62731.62731.62731.62731.6088
F31.62732.82552.30143.25472.30142.28672.62623.79303.79302.62624.2430
F41.62732.82552.30142.30143.25472.28673.79303.79302.62622.62624.2430
F51.62732.82553.25472.30142.30142.28673.79302.62622.62623.79304.2430
F61.62732.82552.30143.25472.30142.28672.62622.62623.79303.79304.2430
F71.60883.91632.28672.28672.28672.28674.24304.24304.24304.24305.5251
F82.82551.62732.62623.79303.79302.62624.24302.30143.25472.30142.2867
F92.82551.62733.79303.79302.62622.62624.24302.30142.30143.25472.2867
F102.82551.62733.79302.62622.62623.79304.24303.25472.30142.30142.2867
F112.82551.62732.62622.62623.79303.79304.24302.30143.25472.30142.2867
F123.91631.60884.24304.24304.24304.24305.52512.28672.28672.28672.2867

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 90.078 S1 S2 F9 90.078
S1 S2 F10 90.078 S1 S2 F11 90.078
S1 S2 F12 180.000 S2 S1 F3 90.078
S2 S1 F4 90.078 S2 S1 F5 90.078
S2 S1 F6 90.078 S2 S1 F7 180.000
F3 S1 F4 90.000 F3 S1 F5 179.844
F3 S1 F6 90.000 F3 S1 F7 89.922
F4 S1 F5 90.000 F4 S1 F6 179.844
F4 S1 F7 89.922 F5 S1 F6 90.000
F5 S1 F7 89.922 F6 S1 F7 89.922
F8 S2 F9 90.000 F8 S2 F10 179.844
F8 S2 F11 90.000 F8 S2 F12 89.922
F9 S2 F10 90.000 F9 S2 F11 179.844
F9 S2 F12 89.922 F10 S2 F11 90.000
F10 S2 F12 89.922 F11 S2 F12 89.922
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability