return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: MP2/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/TZVP
 hartrees
Energy at 0K-475.930516
Energy at 298.15K-475.934565
HF Energy-474.836667
Nuclear repulsion energy266.138913
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/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 3007 0.00      
2 Ag 1508 1430 0.00      
3 Ag 1186 1125 0.00      
4 Ag 1137 1078 0.00      
5 Ag 637 603 0.00      
6 Ag 366 347 0.00      
7 Au 1400 1327 33.67      
8 Au 1169 1109 421.15      
9 Au 209 198 2.91      
10 Au 84 80 2.64      
11 Bg 1433 1358 0.00      
12 Bg 1138 1079 0.00      
13 Bg 491 466 0.00      
14 Bu 3184 3018 37.45      
15 Bu 1363 1292 31.04      
16 Bu 1152 1092 232.20      
17 Bu 551 523 10.16      
18 Bu 425 403 55.30      

Unscaled Zero Point Vibrational Energy (zpe) 10303.0 cm-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 9766.2 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/TZVP
ABC
0.17025 0.10493 0.06870

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

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.245 0.721 0.000
C2 0.245 -0.721 0.000
H3 -1.332 0.785 0.000
H4 1.332 -0.785 0.000
F5 0.245 1.345 1.100
F6 0.245 1.345 -1.100
F7 -0.245 -1.345 1.100
F8 -0.245 -1.345 -1.100

Atom - Atom Distances (Å)
  C1 C2 H3 H4 F5 F6 F7 F8
C11.52241.08912.18051.35561.35562.33972.3397
C21.52242.18051.08912.33972.33971.35561.3556
H31.08912.18053.09252.00192.00192.63202.6320
H42.18051.08913.09252.63202.63202.00192.0019
F51.35562.33972.00192.63202.19902.73333.5080
F61.35562.33972.00192.63202.19903.50802.7333
F72.33971.35562.63202.00192.73333.50802.1990
F82.33971.35562.63202.00193.50802.73332.1990

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 112.158 C1 C2 F7 108.638
C1 C2 F8 108.638 C2 C1 H3 112.158
C2 C1 F5 108.638 C2 C1 F6 108.638
H3 C1 F5 109.463 H3 C1 F6 109.463
H4 C2 F7 109.463 H4 C2 F8 109.463
F5 C1 F6 108.404 F7 C2 F8 108.404
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability