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All results from a given calculation for CHF2CHF2 (1,1,2,2-tetrafluoroethane)

using model chemistry: MP2/SDD

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2H 1AG
Energy calculated at MP2/SDD
 hartrees
Energy at 0K-475.244893
Energy at 298.15K-475.248550
HF Energy-474.607726
Nuclear repulsion energy255.303648
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/SDD
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Ag 3212 3101 0.00      
2 Ag 1442 1392 0.00      
3 Ag 1154 1114 0.00      
4 Ag 1010 975 0.00      
5 Ag 555 535 0.00      
6 Ag 329 318 0.00      
7 Au 1319 1273 11.73      
8 Au 1028 992 328.35      
9 Au 195 188 5.04      
10 Au 73 70 4.52      
11 Bg 1346 1299 0.00      
12 Bg 985 951 0.00      
13 Bg 444 428 0.00      
14 Bu 3221 3109 22.17      
15 Bu 1305 1260 23.85      
16 Bu 1011 976 173.65      
17 Bu 468 451 15.78      
18 Bu 393 379 79.65      

Unscaled Zero Point Vibrational Energy (zpe) 9743.5 cm-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 9405.4 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/SDD
ABC
0.15441 0.09823 0.06357

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

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.265 0.724 0.000
C2 0.265 -0.724 0.000
H3 -1.356 0.816 0.000
H4 1.356 -0.816 0.000
F5 0.265 1.391 1.155
F6 0.265 1.391 -1.155
F7 -0.265 -1.391 1.155
F8 -0.265 -1.391 -1.155

Atom - Atom Distances (Å)
  C1 C2 H3 H4 F5 F6 F7 F8
C11.54161.09472.23541.43511.43512.40942.4094
C21.54162.23541.09472.40942.40941.43511.4351
H31.09472.23543.16452.07162.07162.71892.7189
H42.23541.09473.16452.71892.71892.07162.0716
F51.43512.40942.07162.71892.31002.83153.6542
F61.43512.40942.07162.71892.31003.65422.8315
F72.40941.43512.71892.07162.83153.65422.3100
F82.40941.43512.71892.07163.65422.83152.3100

picture of 1,1,2,2-tetrafluoroethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H4 114.915 C1 C2 F7 108.028
C1 C2 F8 108.028 C2 C1 H3 114.915
C2 C1 F5 108.028 C2 C1 F6 108.028
H3 C1 F5 109.204 H3 C1 F6 109.204
H4 C2 F7 109.204 H4 C2 F8 109.204
F5 C1 F6 107.186 F7 C2 F8 107.186
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability