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

using model chemistry: MP2/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/TZVP
 hartrees
Energy at 0K-276.513875
Energy at 298.15K-276.516270
HF Energy-275.833105
Nuclear repulsion energy113.604352
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/TZVP
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 3309 3137 6.06      
2 A1 1774 1682 52.63      
3 A1 1313 1244 38.00      
4 A1 1029 976 68.11      
5 A1 238 226 2.47      
6 A2 815 773 0.00      
7 A2 507 480 0.00      
8 B1 778 737 47.84      
9 B2 3285 3114 5.06      
10 B2 1421 1346 30.04      
11 B2 1164 1103 121.94      
12 B2 783 742 30.88      

Unscaled Zero Point Vibrational Energy (zpe) 8207.1 cm-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 7779.5 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/TZVP
ABC
0.70883 0.19524 0.15307

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.663 0.579
C2 0.000 -0.663 0.579
F3 0.000 1.383 -0.551
F4 0.000 -1.383 -0.551
H5 0.000 1.245 1.486
H6 0.000 -1.245 1.486

Atom - Atom Distances (Å)
  C1 C2 F3 F4 H5 H6
C11.32561.34002.33721.07842.1129
C21.32562.33721.34002.11291.0784
F31.34002.33722.76602.04223.3256
F42.33721.34002.76603.32562.0422
H51.07842.11292.04223.32562.4905
H62.11291.07843.32562.04222.4905

picture of Ethene, 1,2-difluoro-, (Z)- state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 F4 122.509 C1 C2 H6 122.693
C2 C1 F3 122.509 C2 C1 H5 122.693
F3 C1 H5 114.798 F4 C2 H6 114.798
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability