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: CCSD(T)=FULL/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2H 1AG
Energy calculated at CCSD(T)=FULL/6-31G*
 hartrees
Energy at 0K-475.638837
Energy at 298.15K-475.642827
HF Energy-474.643916
Nuclear repulsion energy265.691715
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 CCSD(T)=FULL/6-31G*
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 3131 3039        
2 Ag 1517 1473        
3 Ag 1193 1158        
4 Ag 1142 1109        
5 Ag 626 608        
6 Ag 361 351        
7 Au 1405 1364        
8 Au 1201 1166        
9 Au 202 196        
10 Au 89 86        
11 Bg 1436 1394        
12 Bg 1169 1135        
13 Bg 493 479        
14 Bu 3140 3048        
15 Bu 1343 1304        
16 Bu 1162 1128        
17 Bu 534 518        
18 Bu 417 404        

Unscaled Zero Point Vibrational Energy (zpe) 10279.8 cm-1
Scaled (by 0.9707) Zero Point Vibrational Energy (zpe) 9978.6 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 CCSD(T)=FULL/6-31G*
ABC
0.16784 0.10589 0.06877

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/6-31G*

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.247 0.716 0.000
C2 0.247 -0.716 0.000
H3 -1.341 0.774 0.000
H4 1.341 -0.774 0.000
F5 0.247 1.337 1.107
F6 0.247 1.337 -1.107
F7 -0.247 -1.337 1.107
F8 -0.247 -1.337 -1.107

Atom - Atom Distances (Å)
  C1 C2 H3 H4 F5 F6 F7 F8
C11.51481.09562.17821.36281.36282.33292.3329
C21.51482.17821.09562.33292.33291.36281.3628
H31.09562.17823.09762.01682.01682.62342.6234
H42.17821.09563.09762.62342.62342.01682.0168
F51.36282.33292.01682.62342.21462.72033.5078
F61.36282.33292.01682.62342.21463.50782.7203
F72.33291.36282.62342.01682.72033.50782.2146
F82.33291.36282.62342.01683.50782.72032.2146

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 112.118 C1 C2 F7 108.213
C1 C2 F8 108.213 C2 C1 H3 112.118
C2 C1 F5 108.213 C2 C1 F6 108.213
H3 C1 F5 109.768 H3 C1 F6 109.768
H4 C2 F7 109.768 H4 C2 F8 109.768
F5 C1 F6 108.681 F7 C2 F8 108.681
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability