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

using model chemistry: MP2=FULL/TZVP

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=FULL/TZVP
 hartrees
Energy at 0K-476.032644
Energy at 298.15K-476.036697
HF Energy-474.836844
Nuclear repulsion energy266.297350
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/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 Ag 3172 3022 0.00      
2 Ag 1509 1438 0.00      
3 Ag 1188 1132 0.00      
4 Ag 1138 1084 0.00      
5 Ag 637 607 0.00      
6 Ag 366 349 0.00      
7 Au 1401 1335 33.44      
8 Au 1171 1116 420.76      
9 Au 210 200 2.91      
10 Au 85 81 2.65      
11 Bg 1434 1366 0.00      
12 Bg 1139 1086 0.00      
13 Bg 492 469 0.00      
14 Bu 3183 3033 37.16      
15 Bu 1364 1300 30.73      
16 Bu 1154 1099 231.71      
17 Bu 552 526 10.17      
18 Bu 425 405 55.25      

Unscaled Zero Point Vibrational Energy (zpe) 10309.8 cm-1
Scaled (by 0.9527) Zero Point Vibrational Energy (zpe) 9822.1 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/TZVP
ABC
0.17045 0.10505 0.06878

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

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.245 0.720 0.000
C2 0.245 -0.720 0.000
H3 -1.331 0.785 0.000
H4 1.331 -0.785 0.000
F5 0.245 1.344 1.099
F6 0.245 1.344 -1.099
F7 -0.245 -1.344 1.099
F8 -0.245 -1.344 -1.099

Atom - Atom Distances (Å)
  C1 C2 H3 H4 F5 F6 F7 F8
C11.52141.08852.17881.35481.35482.33842.3384
C21.52142.17881.08852.33842.33841.35481.3548
H31.08852.17883.09022.00072.00072.63022.6302
H42.17881.08853.09022.63022.63022.00072.0007
F51.35482.33842.00072.63022.19772.73173.5060
F61.35482.33842.00072.63022.19773.50602.7317
F72.33841.35482.63022.00072.73173.50602.1977
F82.33841.35482.63022.00073.50602.73172.1977

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 112.134 C1 C2 F7 108.647
C1 C2 F8 108.647 C2 C1 H3 112.134
C2 C1 F5 108.647 C2 C1 F6 108.647
H3 C1 F5 109.463 H3 C1 F6 109.463
H4 C2 F7 109.463 H4 C2 F8 109.463
F5 C1 F6 108.409 F7 C2 F8 108.409
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability