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

using model chemistry: MP2/CEP-31G

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/CEP-31G
 hartrees
Energy at 0K-107.993365
Energy at 298.15K-107.997014
HF Energy-107.439945
Nuclear repulsion energy144.167549
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/CEP-31G
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 3216 3108 0.00      
2 Ag 1440 1392 0.00      
3 Ag 1150 1111 0.00      
4 Ag 1010 976 0.00      
5 Ag 553 535 0.00      
6 Ag 329 318 0.00      
7 Au 1307 1263 11.85      
8 Au 1027 992 333.46      
9 Au 196 189 4.96      
10 Au 69 67 4.66      
11 Bg 1340 1295 0.00      
12 Bg 992 958 0.00      
13 Bg 441 427 0.00      
14 Bu 3225 3117 32.27      
15 Bu 1291 1248 24.21      
16 Bu 1009 975 174.27      
17 Bu 468 453 16.01      
18 Bu 391 377 80.73      

Unscaled Zero Point Vibrational Energy (zpe) 9726.9 cm-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 9399.1 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/CEP-31G
ABC
0.15358 0.09678 0.06286

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-31G

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.266 0.733 0.000
C2 0.266 -0.733 0.000
H3 -1.363 0.827 0.000
H4 1.363 -0.827 0.000
F5 0.266 1.401 1.158
F6 0.266 1.401 -1.158
F7 -0.266 -1.401 1.158
F8 -0.266 -1.401 -1.158

Atom - Atom Distances (Å)
  C1 C2 H3 H4 F5 F6 F7 F8
C11.55871.10112.25461.43861.43862.42752.4275
C21.55872.25461.10112.42752.42751.43861.4386
H31.10112.25463.18772.07902.07902.73972.7397
H42.25461.10113.18772.73972.73972.07902.0790
F51.43862.42752.07902.73972.31582.85163.6735
F61.43862.42752.07902.73972.31583.67352.8516
F72.42751.43862.73972.07902.85163.67352.3158
F82.42751.43862.73972.07903.67352.85162.3158

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 114.822 C1 C2 F7 108.103
C1 C2 F8 108.103 C2 C1 H3 114.822
C2 C1 F5 108.103 C2 C1 F6 108.103
H3 C1 F5 109.172 H3 C1 F6 109.172
H4 C2 F7 109.172 H4 C2 F8 109.172
F5 C1 F6 107.202 F7 C2 F8 107.202
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability