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

using model chemistry: MP4/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/cc-pVDZ
 hartrees
Energy at 0K-475.728669
Energy at 298.15K-475.732645
HF Energy-474.669868
Nuclear repulsion energy265.053848
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/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 3117 3014        
2 Ag 1485 1436        
3 Ag 1175 1136        
4 Ag 1115 1078        
5 Ag 623 603        
6 Ag 362 350        
7 Au 1365 1320        
8 Au 1178 1139        
9 Au 201 195        
10 Au 82 79        
11 Bg 1392 1346        
12 Bg 1145 1107        
13 Bg 483 467        
14 Bu 3127 3023        
15 Bu 1317 1273        
16 Bu 1137 1100        
17 Bu 541 523        
18 Bu 405 391        

Unscaled Zero Point Vibrational Energy (zpe) 10124.5 cm-1
Scaled (by 0.9669) Zero Point Vibrational Energy (zpe) 9789.4 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/cc-pVDZ
ABC
0.16824 0.10455 0.06827

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

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.245 0.722 0.000
C2 0.245 -0.722 0.000
H3 -1.349 0.778 0.000
H4 1.349 -0.778 0.000
F5 0.245 1.347 1.106
F6 0.245 1.347 -1.106
F7 -0.245 -1.347 1.106
F8 -0.245 -1.347 -1.106

Atom - Atom Distances (Å)
  C1 C2 H3 H4 F5 F6 F7 F8
C11.52541.10502.18891.36151.36152.34592.3459
C21.52542.18891.10502.34592.34591.36151.3615
H31.10502.18893.11412.02202.02202.63702.6370
H42.18891.10503.11412.63702.63702.02202.0220
F51.36152.34592.02202.63702.21192.73773.5195
F61.36152.34592.02202.63702.21193.51952.7377
F72.34591.36152.63702.02202.73773.51952.2119
F82.34591.36152.63702.02203.51952.73772.2119

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 111.644 C1 C2 F7 108.566
C1 C2 F8 108.566 C2 C1 H3 111.644
C2 C1 F5 108.566 C2 C1 F6 108.566
H3 C1 F5 109.684 H3 C1 F6 109.684
H4 C2 F7 109.684 H4 C2 F8 109.684
F5 C1 F6 108.634 F7 C2 F8 108.634
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability