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

using model chemistry: MP2/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2H 1AG
Energy calculated at MP2/3-21G*
 hartrees
Energy at 0K-472.719408
Energy at 298.15K-472.723297
HF Energy-472.072247
Nuclear repulsion energy261.680443
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 MP2/3-21G*
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 3195 3039 0.00      
2 Ag 1520 1446 0.00      
3 Ag 1168 1112 0.00      
4 Ag 1110 1056 0.00      
5 Ag 600 571 0.00      
6 Ag 349 332 0.00      
7 Au 1452 1381 51.40      
8 Au 1208 1149 202.94      
9 Au 185 176 4.05      
10 Au 87 83 2.42      
11 Bg 1472 1400 0.00      
12 Bg 1163 1106 0.00      
13 Bg 475 452 0.00      
14 Bu 3210 3054 51.01      
15 Bu 1382 1315 29.23      
16 Bu 1136 1081 145.55      
17 Bu 514 489 14.67      
18 Bu 389 370 63.47      

Unscaled Zero Point Vibrational Energy (zpe) 10307.4 cm-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 9805.5 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 MP2/3-21G*
ABC
0.15956 0.10472 0.06690

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/3-21G*

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.252 0.714 0.000
C2 0.252 -0.714 0.000
H3 -1.338 0.749 0.000
H4 1.338 -0.749 0.000
F5 0.252 1.346 1.137
F6 0.252 1.346 -1.137
F7 -0.252 -1.346 1.137
F8 -0.252 -1.346 -1.137

Atom - Atom Distances (Å)
  C1 C2 H3 H4 F5 F6 F7 F8
C11.51451.08672.16071.39541.39542.35312.3531
C21.51452.16071.08672.35312.35311.39541.3954
H31.08672.16073.06682.04442.04442.61922.6192
H42.16071.08673.06682.61922.61922.04442.0444
F51.39542.35312.04442.61922.27492.73853.5602
F61.39542.35312.04442.61922.27493.56022.7385
F72.35311.39542.61922.04442.73853.56022.2749
F82.35311.39542.61922.04443.56022.73852.2749

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 111.271 C1 C2 F7 107.857
C1 C2 F8 107.857 C2 C1 H3 111.271
C2 C1 F5 107.857 C2 C1 F6 107.857
H3 C1 F5 110.289 H3 C1 F6 110.289
H4 C2 F7 110.289 H4 C2 F8 110.289
F5 C1 F6 109.199 F7 C2 F8 109.199
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability