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

using model chemistry: CCD/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 CCD/cc-pVDZ
 hartrees
Energy at 0K-475.695260
Energy at 298.15K-475.699316
HF Energy-474.671452
Nuclear repulsion energy266.275014
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 CCD/cc-pVDZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 Ag 3145 3009 0.00      
2 Ag 1518 1452 0.00      
3 Ag 1199 1147 0.00      
4 Ag 1138 1089 0.00      
5 Ag 640 612 0.00      
6 Ag 369 353 0.00      
7 Au 1393 1333 85.10      
8 Au 1222 1169 349.90      
9 Au 206 197 2.88      
10 Au 85 82 2.36      
11 Bg 1420 1359 0.00      
12 Bg 1193 1142 0.00      
13 Bg 494 473 0.00      
14 Bu 3155 3018 58.80      
15 Bu 1339 1281 44.63      
16 Bu 1176 1125 233.49      
17 Bu 556 532 11.39      
18 Bu 413 395 51.75      

Unscaled Zero Point Vibrational Energy (zpe) 10330.1 cm-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 9882.8 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 CCD/cc-pVDZ
ABC
0.17036 0.10516 0.06885

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

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.244 0.722 0.000
C2 0.244 -0.722 0.000
H3 -1.345 0.776 0.000
H4 1.345 -0.776 0.000
F5 0.244 1.343 1.099
F6 0.244 1.343 -1.099
F7 -0.244 -1.343 1.099
F8 -0.244 -1.343 -1.099

Atom - Atom Distances (Å)
  C1 C2 H3 H4 F5 F6 F7 F8
C11.52341.10262.18381.35331.35332.33842.3384
C21.52342.18381.10262.33842.33841.35331.3533
H31.10262.18383.10622.01372.01372.62842.6284
H42.18381.10263.10622.62842.62842.01372.0137
F51.35332.33842.01372.62842.19762.72933.5041
F61.35332.33842.01372.62842.19763.50412.7293
F72.33841.35332.62842.01372.72933.50412.1976
F82.33841.35332.62842.01373.50412.72932.1976

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 111.519 C1 C2 F7 108.611
C1 C2 F8 108.611 C2 C1 H3 111.519
C2 C1 F5 108.611 C2 C1 F6 108.611
H3 C1 F5 109.733 H3 C1 F6 109.733
H4 C2 F7 109.733 H4 C2 F8 109.733
F5 C1 F6 108.571 F7 C2 F8 108.571
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability