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

using model chemistry: MP2/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2H 1AG
Energy calculated at MP2/6-31+G**
 hartrees
Energy at 0K-475.638038
Energy at 298.15K-475.642021
HF Energy-474.668826
Nuclear repulsion energy264.626924
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 MP2/6-31+G**
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 3219 3028 0.00      
2 Ag 1504 1415 0.00      
3 Ag 1188 1117 0.00      
4 Ag 1121 1055 0.00      
5 Ag 618 582 0.00      
6 Ag 360 338 0.00      
7 Au 1374 1292 34.02      
8 Au 1155 1086 426.58      
9 Au 207 195 2.57      
10 Au 89 84 2.61      
11 Bg 1405 1321 0.00      
12 Bg 1119 1052 0.00      
13 Bg 485 456 0.00      
14 Bu 3229 3037 26.64      
15 Bu 1343 1263 29.02      
16 Bu 1132 1065 227.37      
17 Bu 528 497 11.09      
18 Bu 417 392 56.14      

Unscaled Zero Point Vibrational Energy (zpe) 10245.9 cm-1
Scaled (by 0.9406) Zero Point Vibrational Energy (zpe) 9637.3 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 MP2/6-31+G**
ABC
0.16710 0.10464 0.06814

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31+G**

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.250 0.717 0.000
C2 0.250 -0.717 0.000
H3 -1.335 0.790 0.000
H4 1.335 -0.790 0.000
F5 0.250 1.346 1.110
F6 0.250 1.346 -1.110
F7 -0.250 -1.346 1.110
F8 -0.250 -1.346 -1.110

Atom - Atom Distances (Å)
  C1 C2 H3 H4 F5 F6 F7 F8
C11.51851.08802.18701.36981.36982.34262.3426
C21.51852.18701.08802.34262.34261.36981.3698
H31.08802.18703.10282.01302.01302.64062.6406
H42.18701.08803.10282.64062.64062.01302.0130
F51.36982.34262.01302.64062.21962.73783.5246
F61.36982.34262.01302.64062.21963.52462.7378
F72.34261.36982.64062.01302.73783.52462.2196
F82.34261.36982.64062.01303.52462.73782.2196

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 113.036 C1 C2 F7 108.289
C1 C2 F8 108.289 C2 C1 H3 113.036
C2 C1 F5 108.289 C2 C1 F6 108.289
H3 C1 F5 109.439 H3 C1 F6 109.439
H4 C2 F7 109.439 H4 C2 F8 109.439
F5 C1 F6 108.230 F7 C2 F8 108.230
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability