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

using model chemistry: MP2/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/cc-pVTZ
 hartrees
Energy at 0K-476.156442
Energy at 298.15K-476.160495
HF Energy-474.834913
Nuclear repulsion energy267.033526
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/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 3154 2994 0.00      
2 Ag 1503 1427 0.00      
3 Ag 1192 1132 0.00      
4 Ag 1136 1079 0.00      
5 Ag 636 604 0.00      
6 Ag 368 350 0.00      
7 Au 1380 1311 35.23      
8 Au 1187 1127 384.10      
9 Au 208 198 2.33      
10 Au 87 83 2.09      
11 Bg 1408 1337 0.00      
12 Bg 1151 1093 0.00      
13 Bg 492 467 0.00      
14 Bu 3165 3005 38.65      
15 Bu 1350 1281 26.77      
16 Bu 1162 1103 213.77      
17 Bu 550 523 9.38      
18 Bu 414 393 47.40      

Unscaled Zero Point Vibrational Energy (zpe) 10272.3 cm-1
Scaled (by 0.9495) Zero Point Vibrational Energy (zpe) 9753.6 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/cc-pVTZ
ABC
0.17122 0.10577 0.06920

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

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.244 0.718 0.000
C2 0.244 -0.718 0.000
H3 -1.330 0.778 0.000
H4 1.330 -0.778 0.000
F5 0.244 1.339 1.096
F6 0.244 1.339 -1.096
F7 -0.244 -1.339 1.096
F8 -0.244 -1.339 -1.096

Atom - Atom Distances (Å)
  C1 C2 H3 H4 F5 F6 F7 F8
C11.51711.08792.17171.35111.35112.33122.3312
C21.51712.17171.08792.33122.33121.35111.3511
H31.08792.17173.08191.99881.99882.61972.6197
H42.17171.08793.08192.61972.61971.99881.9988
F51.35112.33121.99882.61972.19272.72223.4955
F61.35112.33121.99882.61972.19273.49552.7222
F72.33121.35112.61971.99882.72223.49552.1927
F82.33121.35112.61971.99883.49552.72222.1927

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 111.898 C1 C2 F7 108.597
C1 C2 F8 108.597 C2 C1 H3 111.898
C2 C1 F5 108.597 C2 C1 F6 108.597
H3 C1 F5 109.602 H3 C1 F6 109.602
H4 C2 F7 109.602 H4 C2 F8 109.602
F5 C1 F6 108.473 F7 C2 F8 108.473
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability