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

using model chemistry: MP4=FULL/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=FULL/aug-cc-pVDZ
 hartrees
Energy at 0K-475.875452
Energy at 298.15K-475.879355
HF Energy-474.707521
Nuclear repulsion energy263.152027
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=FULL/aug-cc-pVDZ
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 3132 3055        
2 Ag 1456 1420        
3 Ag 1159 1130        
4 Ag 1083 1057        
5 Ag 601 586        
6 Ag 351 343        
7 Au 1323 1290        
8 Au 1110 1083        
9 Au 202 197        
10 Au 85 83        
11 Bg 1353 1320        
12 Bg 1070 1043        
13 Bg 472 461        
14 Bu 3140 3062        
15 Bu 1297 1264        
16 Bu 1092 1065        
17 Bu 515 502        
18 Bu 401 391        

Unscaled Zero Point Vibrational Energy (zpe) 9921.6 cm-1
Scaled (by 0.9752) Zero Point Vibrational Energy (zpe) 9675.5 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=FULL/aug-cc-pVDZ
ABC
0.16604 0.10307 0.06736

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/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 -1.350 0.795 0.000
H4 1.350 -0.795 0.000
F5 0.251 1.356 1.113
F6 0.251 1.356 -1.113
F7 -0.251 -1.356 1.113
F8 -0.251 -1.356 -1.113

Atom - Atom Distances (Å)
  C1 C2 H3 H4 F5 F6 F7 F8
C11.52811.10172.20571.37611.37612.35722.3572
C21.52812.20571.10172.35722.35721.37611.3761
H31.10172.20573.13412.02932.02932.66012.6601
H42.20571.10173.13412.66012.66012.02932.0293
F51.37612.35722.02932.66012.22582.75893.5447
F61.37612.35722.02932.66012.22583.54472.7589
F72.35721.37612.66012.02932.75893.54472.2258
F82.35721.37612.66012.02933.54472.75892.2258

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 113.013 C1 C2 F7 108.405
C1 C2 F8 108.405 C2 C1 H3 113.013
C2 C1 F5 108.405 C2 C1 F6 108.405
H3 C1 F5 109.471 H3 C1 F6 109.471
H4 C2 F7 109.471 H4 C2 F8 109.471
F5 C1 F6 107.944 F7 C2 F8 107.944
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability