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

using model chemistry: CCSD=FULL/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 CCSD=FULL/aug-cc-pVTZ
 hartrees
Energy at 0K-276.763627
Energy at 298.15K-276.766201
HF Energy-275.854071
Nuclear repulsion energy118.413337
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 CCSD=FULL/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 3252 3093 6.30      
2 A1 1824 1734 278.29      
3 A1 1444 1374 4.09      
4 A1 962 915 76.29      
5 A1 561 533 5.31      
6 A2 736 700 0.00      
7 B1 870 827 66.87      
8 B1 648 616 0.11      
9 B2 3323 3161 0.38      
10 B2 1363 1296 225.46      
11 B2 988 940 19.50      
12 B2 443 421 0.85      

Unscaled Zero Point Vibrational Energy (zpe) 8206.5 cm-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 7804.4 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 CCSD=FULL/aug-cc-pVTZ
ABC
0.37076 0.35199 0.18056

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 1.365
C2 0.000 0.000 0.051
H3 0.000 0.930 1.887
H4 0.000 -0.930 1.887
F5 0.000 1.078 -0.682
F6 0.000 -1.078 -0.682

Atom - Atom Distances (Å)
  C1 C2 H3 H4 F5 F6
C11.31431.06641.06642.31372.3137
C21.31432.05772.05771.30341.3034
H31.06642.05771.86072.57273.2603
H41.06642.05771.86073.26032.5727
F52.31371.30342.57273.26032.1553
F62.31371.30343.26032.57272.1553

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 124.226 C1 C2 F6 124.226
C2 C1 H3 119.257 C2 C1 H4 119.257
H3 C1 H4 121.487 F5 C2 F6 111.548
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability