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

using model chemistry: MP2/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2H 1AG
Energy calculated at MP2/6-311G*
 hartrees
Energy at 0K-475.852522
Energy at 298.15K-475.856583
HF Energy-474.774492
Nuclear repulsion energy266.556871
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 MP2/6-311G*
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 3176 3018 0.00      
2 Ag 1523 1447 0.00      
3 Ag 1199 1139 0.00      
4 Ag 1142 1085 0.00      
5 Ag 637 606 0.00      
6 Ag 370 352 0.00      
7 Au 1409 1339 46.92      
8 Au 1188 1129 393.10      
9 Au 212 201 2.83      
10 Au 90 85 2.41      
11 Bg 1437 1366 0.00      
12 Bg 1158 1100 0.00      
13 Bg 496 472 0.00      
14 Bu 3186 3028 49.72      
15 Bu 1358 1290 32.22      
16 Bu 1160 1103 231.91      
17 Bu 551 523 10.23      
18 Bu 423 402 53.66      

Unscaled Zero Point Vibrational Energy (zpe) 10356.9 cm-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 9842.2 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 MP2/6-311G*
ABC
0.17001 0.10576 0.06901

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311G*

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.240 0.722 0.000
C2 0.240 -0.722 0.000
H3 -1.331 0.777 0.000
H4 1.331 -0.777 0.000
F5 0.240 1.341 1.103
F6 0.240 1.341 -1.103
F7 -0.240 -1.341 1.103
F8 -0.240 -1.341 -1.103

Atom - Atom Distances (Å)
  C1 C2 H3 H4 F5 F6 F7 F8
C11.52131.09282.17151.35231.35232.33882.3388
C21.52132.17151.09282.33882.33881.35231.3523
H31.09282.17153.08312.00022.00022.62552.6255
H42.17151.09283.08312.62552.62552.00022.0002
F51.35232.33882.00022.62552.20552.72373.5047
F61.35232.33882.00022.62552.20553.50472.7237
F72.33881.35232.62552.00022.72373.50472.2055
F82.33881.35232.62552.00023.50472.72372.2055

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 111.283 C1 C2 F7 108.812
C1 C2 F8 108.812 C2 C1 H3 111.283
C2 C1 F5 108.812 C2 C1 F6 108.812
H3 C1 F5 109.318 H3 C1 F6 109.318
H4 C2 F7 109.318 H4 C2 F8 109.318
F5 C1 F6 109.269 F7 C2 F8 109.269
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability