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

using model chemistry: QCISD/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 QCISD/cc-pVDZ
 hartrees
Energy at 0K-1791.338775
Energy at 298.15K 
HF Energy-1789.084188
Nuclear repulsion energy1454.269898
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 QCISD/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 954 915 0.00      
2 A1 702 674 0.00      
3 A1 621 596 0.00      
4 A1 256 246 0.00      
5 B1 111 107 0.00      
6 B2 866 831 618.43      
7 B2 683 655 2.46      
8 B2 549 527 246.09      
9 E1 997 956 623.54      
9 E1 997 956 623.54      
10 E1 542 520 27.42      
10 E1 542 520 27.42      
11 E1 402 386 2.67      
11 E1 402 386 2.67      
12 E1 183 176 0.56      
12 E1 183 176 0.56      
13 E2 660 633 0.00      
13 E2 660 633 0.00      
14 E2 476 457 0.00      
14 E2 476 457 0.00      
15 E2 335 321 0.00      
15 E2 335 321 0.00      
16 E3 932 894 0.00      
16 E3 932 894 0.00      
17 E3 553 530 0.00      
17 E3 553 530 0.00      
18 E3 404 388 0.00      
18 E3 404 388 0.00      
19 E3 252 242 0.00      
19 E3 252 242 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 8105.4 cm-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 7776.4 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 QCISD/cc-pVDZ
ABC
0.04239 0.02199 0.02199

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

Point Group is D4d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.139
S2 0.000 0.000 -1.139
F3 0.000 1.618 1.144
F4 -1.618 0.000 1.144
F5 0.000 -1.618 1.144
F6 1.618 0.000 1.144
F7 0.000 0.000 2.743
F8 1.144 1.144 -1.144
F9 1.144 -1.144 -1.144
F10 -1.144 -1.144 -1.144
F11 -1.144 1.144 -1.144
F12 0.000 0.000 -2.743

Atom - Atom Distances (Å)
  S1 S2 F3 F4 F5 F6 F7 F8 F9 F10 F11 F12
S12.27781.61761.61761.61761.61761.60392.79822.79822.79822.79823.8816
S22.27782.79822.79822.79822.79823.88161.61761.61761.61761.61761.6039
F31.61762.79822.28773.23532.28772.27412.60223.76463.76462.60224.2103
F41.61762.79822.28772.28773.23532.27413.76463.76462.60222.60224.2103
F51.61762.79823.23532.28772.28772.27413.76462.60222.60223.76464.2103
F61.61762.79822.28773.23532.28772.27412.60222.60223.76463.76464.2103
F71.60393.88162.27412.27412.27412.27414.21034.21034.21034.21035.4855
F82.79821.61762.60223.76463.76462.60224.21032.28773.23532.28772.2741
F92.79821.61763.76463.76462.60222.60224.21032.28772.28773.23532.2741
F102.79821.61763.76462.60222.60223.76464.21033.23532.28772.28772.2741
F112.79821.61762.60222.60223.76463.76464.21032.28773.23532.28772.2741
F123.88161.60394.21034.21034.21034.21035.48552.27412.27412.27412.2741

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 90.195 S1 S2 F9 90.195
S1 S2 F10 90.195 S1 S2 F11 90.195
S1 S2 F12 180.000 S2 S1 F3 90.195
S2 S1 F4 90.195 S2 S1 F5 90.195
S2 S1 F6 90.195 S2 S1 F7 180.000
F3 S1 F4 89.999 F3 S1 F5 179.611
F3 S1 F6 89.999 F3 S1 F7 89.805
F4 S1 F5 89.999 F4 S1 F6 179.611
F4 S1 F7 89.805 F5 S1 F6 89.999
F5 S1 F7 89.805 F6 S1 F7 89.805
F8 S2 F9 89.999 F8 S2 F10 179.611
F8 S2 F11 89.999 F8 S2 F12 89.805
F9 S2 F10 89.999 F9 S2 F11 179.611
F9 S2 F12 89.805 F10 S2 F11 89.999
F10 S2 F12 89.805 F11 S2 F12 89.805
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability