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

using model chemistry: MP4/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2H 1AG
Energy calculated at MP4/aug-cc-pVDZ
 hartrees
Energy at 0K-475.860216
Energy at 298.15K-475.864110
HF Energy-474.707119
Nuclear repulsion energy262.902304
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 MP4/6-31G*
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 3130 3058        
2 Ag 1508 1473        
3 Ag 1187 1160        
4 Ag 1133 1107        
5 Ag 619 605        
6 Ag 357 349        
7 Au 1399 1366        
8 Au 1185 1157        
9 Au 200 195        
10 Au 88 86        
11 Bg 1430 1397        
12 Bg 1152 1125        
13 Bg 489 477        
14 Bu 3140 3067        
15 Bu 1337 1306        
16 Bu 1147 1120        
17 Bu 527 515        
18 Bu 414 405        

Unscaled Zero Point Vibrational Energy (zpe) 10220.5 cm-1
Scaled (by 0.9769) Zero Point Vibrational Energy (zpe) 9984.4 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 MP4/aug-cc-pVDZ
ABC
0.16573 0.10286 0.06723

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/aug-cc-pVDZ

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.251 0.722 0.000
C2 0.251 -0.722 0.000
H3 -1.351 0.796 0.000
H4 1.351 -0.796 0.000
F5 0.251 1.358 1.114
F6 0.251 1.358 -1.114
F7 -0.251 -1.358 1.114
F8 -0.251 -1.358 -1.114

Atom - Atom Distances (Å)
  C1 C2 H3 H4 F5 F6 F7 F8
C11.52981.10252.20811.37731.37732.35962.3596
C21.52982.20811.10252.35962.35961.37731.3773
H31.10252.20813.13732.03092.03092.66292.6629
H42.20811.10253.13732.66292.66292.03092.0309
F51.37732.35962.03092.66292.22782.76163.5481
F61.37732.35962.03092.66292.22783.54812.7616
F72.35961.37732.66292.03092.76163.54812.2278
F82.35961.37732.66292.03093.54812.76162.2278

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 113.036 C1 C2 F7 108.401
C1 C2 F8 108.401 C2 C1 H3 113.036
C2 C1 F5 108.401 C2 C1 F6 108.401
H3 C1 F5 109.465 H3 C1 F6 109.465
H4 C2 F7 109.465 H4 C2 F8 109.465
F5 C1 F6 107.941 F7 C2 F8 107.941
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability