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All results from a given calculation for C2H4F2 (1,2-difluoroethane)

using model chemistry: MP3=FULL/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2H anti 1Ag
Energy calculated at MP3=FULL/6-31G**
 hartrees
Energy at 0K-277.583225
Energy at 298.15K 
HF Energy-276.928239
Nuclear repulsion energy125.931231
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 MP3=FULL/6-31G**
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 3164 3164 0.00      
2 Ag 1594 1594 0.00      
3 Ag 1527 1527 0.00      
4 Ag 1143 1143 0.00      
5 Ag 1128 1128 0.00      
6 Ag 473 473 0.00      
7 Au 3241 3241 65.33      
8 Au 1279 1279 4.27      
9 Au 839 839 0.39      
10 Au 139 139 13.05      
11 Bg 3218 3218 0.00      
12 Bg 1344 1344 0.00      
13 Bg 1226 1226 0.00      
14 Bu 3168 3168 56.88      
15 Bu 1603 1603 2.27      
16 Bu 1410 1410 22.65      
17 Bu 1147 1147 175.62      
18 Bu 284 284 19.80      

Unscaled Zero Point Vibrational Energy (zpe) 13962.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13962.5 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 MP3=FULL/6-31G**
ABC
1.07005 0.12989 0.12111

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31G**

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.426 0.625 0.000
C2 -0.426 -0.625 0.000
F3 -0.426 1.720 0.000
F4 0.426 -1.720 0.000
H5 1.054 0.661 0.887
H6 1.054 0.661 -0.887
H7 -1.054 -0.661 0.887
H8 -1.054 -0.661 -0.887

Atom - Atom Distances (Å)
  C1 C2 F3 F4 H5 H6 H7 H8
C11.51241.38662.34461.08741.08742.15152.1515
C21.51242.34461.38662.15152.15151.08741.0874
F31.38662.34463.54292.02382.02382.61692.6169
F42.34461.38663.54292.61692.61692.02382.0238
H51.08742.15152.02382.61691.77392.48793.0555
H61.08742.15152.02382.61691.77393.05552.4879
H72.15151.08742.61692.02382.48793.05551.7739
H82.15151.08742.61692.02383.05552.48791.7739

picture of 1,2-difluoroethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 F4 107.872 C1 C2 H7 110.638
C1 C2 H8 110.638 C2 C1 F3 107.872
C2 C1 H5 110.638 C2 C1 H6 110.638
F3 C1 H5 109.180 F3 C1 H6 109.180
F4 C2 H7 109.180 F4 C2 H8 109.180
H5 C1 H6 109.297 H7 C2 H8 109.297
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability