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

using model chemistry: CCD/6-31G*

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/6-31G*
 hartrees
Energy at 0K-475.589575
Energy at 298.15K-475.593614
HF Energy-474.644687
Nuclear repulsion energy266.165515
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/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 3159 2990 0.00      
2 Ag 1539 1456 0.00      
3 Ag 1208 1143 0.00      
4 Ag 1158 1096 0.00      
5 Ag 636 602 0.00      
6 Ag 366 346 0.00      
7 Au 1423 1347 71.30      
8 Au 1227 1162 325.18      
9 Au 205 194 2.44      
10 Au 92 87 2.60      
11 Bg 1454 1376 0.00      
12 Bg 1198 1134 0.00      
13 Bg 500 473 0.00      
14 Bu 3169 2999 49.12      
15 Bu 1358 1285 36.81      
16 Bu 1183 1120 212.25      
17 Bu 542 513 11.46      
18 Bu 423 400 53.71      

Unscaled Zero Point Vibrational Energy (zpe) 10418.3 cm-1
Scaled (by 0.9465) Zero Point Vibrational Energy (zpe) 9860.9 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/6-31G*
ABC
0.16881 0.10602 0.06897

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-31G*

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.247 0.716 0.000
C2 0.247 -0.716 0.000
H3 -1.339 0.774 0.000
H4 1.339 -0.774 0.000
F5 0.247 1.337 1.104
F6 0.247 1.337 -1.104
F7 -0.247 -1.337 1.104
F8 -0.247 -1.337 -1.104

Atom - Atom Distances (Å)
  C1 C2 H3 H4 F5 F6 F7 F8
C11.51451.09392.17601.35931.35932.33082.3308
C21.51452.17601.09392.33082.33081.35931.3593
H31.09392.17603.09352.01242.01242.62092.6209
H42.17601.09393.09352.62092.62092.01242.0124
F51.35932.33082.01242.62092.20822.71873.5025
F61.35932.33082.01242.62092.20823.50252.7187
F72.33081.35932.62092.01242.71873.50252.2082
F82.33081.35932.62092.01243.50252.71872.2082

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 112.065 C1 C2 F7 108.278
C1 C2 F8 108.278 C2 C1 H3 112.065
C2 C1 F5 108.278 C2 C1 F6 108.278
H3 C1 F5 109.757 H3 C1 F6 109.757
H4 C2 F7 109.757 H4 C2 F8 109.757
F5 C1 F6 108.627 F7 C2 F8 108.627
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability