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

using model chemistry: MP2/STO-3G

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/STO-3G
 hartrees
Energy at 0K-468.284726
Energy at 298.15K-468.288185
HF Energy-468.115376
Nuclear repulsion energy255.478434
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/STO-3G
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 3307 2883 0.00      
2 Ag 1541 1344 0.00      
3 Ag 1207 1052 0.00      
4 Ag 1087 947 0.00      
5 Ag 610 532 0.00      
6 Ag 328 286 0.00      
7 Au 1484 1294 55.78      
8 Au 1294 1128 31.87      
9 Au 169 147 0.64      
10 Au 28 25 1.04      
11 Bg 1530 1334 0.00      
12 Bg 1292 1126 0.00      
13 Bg 463 403 0.00      
14 Bu 3314 2890 30.60      
15 Bu 1383 1205 68.45      
16 Bu 1216 1061 40.61      
17 Bu 510 444 11.22      
18 Bu 405 353 18.72      

Unscaled Zero Point Vibrational Energy (zpe) 10582.5 cm-1
Scaled (by 0.8719) Zero Point Vibrational Energy (zpe) 9226.9 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/STO-3G
ABC
0.16048 0.09397 0.06252

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/STO-3G

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.245 0.773 0.000
C2 0.245 -0.773 0.000
H3 -1.374 0.797 0.000
H4 1.374 -0.797 0.000
F5 0.245 1.423 1.133
F6 0.245 1.423 -1.133
F7 -0.245 -1.423 1.133
F8 -0.245 -1.423 -1.133

Atom - Atom Distances (Å)
  C1 C2 H3 H4 F5 F6 F7 F8
C11.62231.12912.25551.39571.39572.47182.4718
C21.62232.25551.12912.47182.47181.39571.3957
H31.12912.25553.17692.07342.07342.73662.7366
H42.25551.12913.17692.73662.73662.07342.0734
F51.39572.47182.07342.73662.26702.88863.6720
F61.39572.47182.07342.73662.26703.67202.8886
F72.47181.39572.73662.07342.88863.67202.2670
F82.47181.39572.73662.07343.67202.88862.2670

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 108.801 C1 C2 F7 109.746
C1 C2 F8 109.746 C2 C1 H3 108.801
C2 C1 F5 109.746 C2 C1 F6 109.746
H3 C1 F5 109.963 H3 C1 F6 109.963
H4 C2 F7 109.963 H4 C2 F8 109.963
F5 C1 F6 108.613 F7 C2 F8 108.613
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability