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

using model chemistry: QCISD/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at QCISD/6-311G**
 hartrees
Energy at 0K-276.515428
Energy at 298.15K-276.517965
Nuclear repulsion energy117.593532
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 QCISD/6-311G**
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 3224 3076 4.60      
2 A1 1807 1724 264.51      
3 A1 1433 1367 3.69      
4 A1 947 904 76.35      
5 A1 556 531 5.48      
6 A2 734 700 0.00      
7 B1 823 785 72.55      
8 B1 634 605 2.47      
9 B2 3331 3178 0.00      
10 B2 1363 1301 234.06      
11 B2 981 936 15.52      
12 B2 439 419 1.54      

Unscaled Zero Point Vibrational Energy (zpe) 8135.6 cm-1
Scaled (by 0.9541) Zero Point Vibrational Energy (zpe) 7762.1 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 QCISD/6-311G**
ABC
0.36488 0.34765 0.17803

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-311G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 1.386
C2 0.000 0.000 0.061
H3 0.000 0.940 1.920
H4 0.000 -0.940 1.920
F5 0.000 1.081 -0.696
F6 0.000 -1.081 -0.696

Atom - Atom Distances (Å)
  C1 C2 H3 H4 F5 F6
C11.32451.08071.08072.34562.3456
C21.32452.08252.08251.31991.3199
H31.08072.08251.87932.61933.3052
H41.08072.08251.87933.30522.6193
F52.34561.31992.61933.30522.1625
F62.34561.31993.30522.61932.1625

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 124.998 C1 C2 F6 124.998
C2 C1 H3 119.605 C2 C1 H4 119.605
H3 C1 H4 120.791 F5 C2 F6 110.003
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability