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All results from a given calculation for CH2CF2 (Ethene, 1,1-difluoro-)

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-276.529767
Energy at 298.15K-276.532261
HF Energy-275.847917
Nuclear repulsion energy117.622144
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 3260 3091 7.28      
2 A1 1786 1693 285.10      
3 A1 1435 1360 4.08      
4 A1 945 896 74.36      
5 A1 558 529 5.51      
6 A2 725 687 0.00      
7 B1 736 698 78.01      
8 B1 614 582 2.55      
9 B2 3376 3200 0.95      
10 B2 1332 1263 261.85      
11 B2 971 920 17.80      
12 B2 445 422 1.10      

Unscaled Zero Point Vibrational Energy (zpe) 8091.1 cm-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 7669.5 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
0.36447 0.34837 0.17812

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 0.000 1.385
C2 0.000 0.000 0.064
H3 0.000 0.937 1.913
H4 0.000 -0.937 1.913
F5 0.000 1.082 -0.696
F6 0.000 -1.082 -0.696

Atom - Atom Distances (Å)
  C1 C2 H3 H4 F5 F6
C11.32031.07581.07582.34462.3446
C21.32032.07272.07271.32211.3221
H31.07582.07271.87402.61263.2986
H41.07582.07271.87403.29862.6126
F52.34461.32212.61263.29862.1640
F62.34461.32213.29862.61262.1640

picture of Ethene, 1,1-difluoro- state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 F5 125.077 C1 C2 F6 125.077
C2 C1 H3 119.425 C2 C1 H4 119.425
H3 C1 H4 121.150 F5 C2 F6 109.847
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability