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All results from a given calculation for C2H2F2 (Ethene, 1,2-difluoro-, (E)-)

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

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2H 1Ag
Energy calculated at MP3=FULL/6-31+G**
 hartrees
Energy at 0K-276.376266
Energy at 298.15K-276.378552
HF Energy-275.738309
Nuclear repulsion energy110.627394
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/6-31+G**
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 3353 3124 0.00      
2 Ag 1809 1685 0.00      
3 Ag 1343 1251 0.00      
4 Ag 1171 1091 0.00      
5 Ag 560 522 0.00      
6 Au 917 855 77.38      
7 Au 340 316 6.38      
8 Bg 812 757 0.00      
9 Bu 3346 3117 11.75      
10 Bu 1335 1243 25.51      
11 Bu 1198 1116 294.00      
12 Bu 321 299 15.99      

Unscaled Zero Point Vibrational Energy (zpe) 8252.3 cm-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 7687.9 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/6-31+G**
ABC
1.89369 0.13334 0.12457

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

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.334 0.575 0.000
C2 0.334 -0.575 0.000
F3 0.334 1.746 0.000
F4 -0.334 -1.746 0.000
H5 -1.408 0.669 0.000
H6 1.408 -0.669 0.000

Atom - Atom Distances (Å)
  C1 C2 F3 F4 H5 H6
C11.32931.34882.32101.07792.1404
C21.32932.32101.34882.14041.0779
F31.34882.32103.55612.04782.6437
F42.32101.34883.55612.64372.0478
H51.07792.14042.04782.64373.1176
H62.14041.07792.64372.04783.1176

picture of Ethene, 1,2-difluoro-, (E)- state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 F4 120.140 C1 C2 H6 125.220
C2 C1 F3 120.140 C2 C1 H5 125.220
F3 C1 H5 114.640 F4 C2 H6 114.640
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability