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

using model chemistry: QCISD/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2H 1AG
Energy calculated at QCISD/6-311G**
 hartrees
Energy at 0K-475.888713
Energy at 298.15K-475.892788
HF Energy-474.778585
Nuclear repulsion energy266.653092
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 QCISD/6-311G**
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 3150 3005 0.00      
2 Ag 1521 1451 0.00      
3 Ag 1197 1142 0.00      
4 Ag 1140 1088 0.00      
5 Ag 639 610 0.00      
6 Ag 370 353 0.00      
7 Au 1407 1343 60.86      
8 Au 1204 1148 372.93      
9 Au 211 202 2.91      
10 Au 87 83 2.33      
11 Bg 1434 1368 0.00      
12 Bg 1176 1122 0.00      
13 Bg 496 474 0.00      
14 Bu 3159 3014 52.36      
15 Bu 1353 1291 39.90      
16 Bu 1167 1113 231.01      
17 Bu 554 528 11.07      
18 Bu 420 401 53.24      

Unscaled Zero Point Vibrational Energy (zpe) 10342.8 cm-1
Scaled (by 0.9541) Zero Point Vibrational Energy (zpe) 9868.1 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 QCISD/6-311G**
ABC
0.17072 0.10547 0.06901

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-311G**

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.244 0.721 0.000
C2 0.244 -0.721 0.000
H3 -1.335 0.779 0.000
H4 1.335 -0.779 0.000
F5 0.244 1.341 1.098
F6 0.244 1.341 -1.098
F7 -0.244 -1.341 1.098
F8 -0.244 -1.341 -1.098

Atom - Atom Distances (Å)
  C1 C2 H3 H4 F5 F6 F7 F8
C11.52151.09262.17781.35211.35212.33542.3354
C21.52152.17781.09262.33542.33541.35211.3521
H31.09262.17783.09162.00362.00362.62482.6248
H42.17781.09263.09162.62482.62482.00362.0036
F51.35212.33542.00362.62482.19582.72553.5000
F61.35212.33542.00362.62482.19583.50002.7255
F72.33541.35212.62482.00362.72553.50002.1958
F82.33541.35212.62482.00363.50002.72552.1958

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 111.786 C1 C2 F7 108.581
C1 C2 F8 108.581 C2 C1 H3 111.786
C2 C1 F5 108.581 C2 C1 F6 108.581
H3 C1 F5 109.624 H3 C1 F6 109.624
H4 C2 F7 109.624 H4 C2 F8 109.624
F5 C1 F6 108.579 F7 C2 F8 108.579
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability