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

using model chemistry: MP2/aug-cc-pVTZ

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/aug-cc-pVTZ
 hartrees
Energy at 0K-476.196439
Energy at 298.15K-476.200461
HF Energy-474.841837
Nuclear repulsion energy266.555568
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/aug-cc-pVTZ
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 3151 3003 0.00      
2 Ag 1492 1422 0.00      
3 Ag 1183 1127 0.00      
4 Ag 1128 1075 0.00      
5 Ag 630 600 0.00      
6 Ag 364 347 0.00      
7 Au 1367 1302 25.73      
8 Au 1166 1111 408.08      
9 Au 207 197 2.00      
10 Au 86 82 2.27      
11 Bg 1396 1331 0.00      
12 Bg 1128 1075 0.00      
13 Bg 488 465 0.00      
14 Bu 3162 3013 28.00      
15 Bu 1343 1279 23.18      
16 Bu 1147 1093 215.99      
17 Bu 543 517 9.33      
18 Bu 413 393 47.95      

Unscaled Zero Point Vibrational Energy (zpe) 10197.0 cm-1
Scaled (by 0.9529) Zero Point Vibrational Energy (zpe) 9716.7 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/aug-cc-pVTZ
ABC
0.17080 0.10533 0.06898

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/aug-cc-pVTZ

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.246 0.719 0.000
C2 0.246 -0.719 0.000
H3 -1.333 0.782 0.000
H4 1.333 -0.782 0.000
F5 0.246 1.342 1.097
F6 0.246 1.342 -1.097
F7 -0.246 -1.342 1.097
F8 -0.246 -1.342 -1.097

Atom - Atom Distances (Å)
  C1 C2 H3 H4 F5 F6 F7 F8
C11.51931.08882.17831.35431.35432.33452.3345
C21.51932.17831.08882.33452.33451.35431.3543
H31.08882.17833.09082.00232.00232.62632.6263
H42.17831.08883.09082.62632.62632.00232.0023
F51.35432.33452.00232.62632.19492.72803.5014
F61.35432.33452.00232.62632.19493.50142.7280
F72.33451.35432.62632.00232.72803.50142.1949
F82.33451.35432.62632.00233.50142.72802.1949

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 112.229 C1 C2 F7 108.526
C1 C2 F8 108.526 C2 C1 H3 112.229
C2 C1 F5 108.526 C2 C1 F6 108.526
H3 C1 F5 109.605 H3 C1 F6 109.605
H4 C2 F7 109.605 H4 C2 F8 109.605
F5 C1 F6 108.259 F7 C2 F8 108.259
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability