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

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 C2V 1A1
Energy calculated at MP2/aug-cc-pVTZ
 hartrees
Energy at 0K-276.670664
Energy at 298.15K-276.673067
HF Energy-275.837921
Nuclear repulsion energy113.699718
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 A1 3289 3134 3.48      
2 A1 1764 1681 65.40      
3 A1 1289 1228 36.30      
4 A1 1025 977 61.66      
5 A1 233 222 2.06      
6 A2 851 811 0.00      
7 A2 514 490 0.00      
8 B1 782 745 46.55      
9 B2 3263 3109 7.46      
10 B2 1401 1335 32.53      
11 B2 1155 1101 114.46      
12 B2 776 740 30.41      

Unscaled Zero Point Vibrational Energy (zpe) 8171.3 cm-1
Scaled (by 0.9529) Zero Point Vibrational Energy (zpe) 7786.4 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
0.71100 0.19534 0.15324

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.664 0.576
C2 0.000 -0.664 0.576
F3 0.000 1.384 -0.549
F4 0.000 -1.384 -0.549
H5 0.000 1.241 1.487
H6 0.000 -1.241 1.487

Atom - Atom Distances (Å)
  C1 C2 F3 F4 H5 H6
C11.32801.33602.33691.07832.1116
C21.32802.33691.33602.11161.0783
F31.33602.33692.76822.04123.3223
F42.33691.33602.76823.32232.0412
H51.07832.11162.04123.32232.4820
H62.11161.07833.32232.04122.4820

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 122.616 C1 C2 H6 122.351
C2 C1 F3 122.616 C2 C1 H5 122.351
F3 C1 H5 115.033 F4 C2 H6 115.033
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability