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

using model chemistry: QCISD/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 QCISD/cc-pVTZ
 hartrees
Energy at 0K-276.680898
Energy at 298.15K-276.683461
HF Energy-275.849862
Nuclear repulsion energy118.026458
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/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 3228 3084 5.79      
2 A1 1811 1730 276.59      
3 A1 1437 1373 3.60      
4 A1 956 913 72.29      
5 A1 561 536 5.01      
6 A2 737 704 0.00      
7 B1 845 808 70.59      
8 B1 642 613 0.70      
9 B2 3333 3184 0.17      
10 B2 1372 1311 220.17      
11 B2 985 941 16.08      
12 B2 444 424 0.99      

Unscaled Zero Point Vibrational Energy (zpe) 8175.0 cm-1
Scaled (by 0.9555) Zero Point Vibrational Energy (zpe) 7811.2 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/cc-pVTZ
ABC
0.36819 0.34970 0.17935

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 1.372
C2 0.000 0.000 0.050
H3 0.000 0.933 1.896
H4 0.000 -0.933 1.896
F5 0.000 1.080 -0.685
F6 0.000 -1.080 -0.685

Atom - Atom Distances (Å)
  C1 C2 H3 H4 F5 F6
C11.32171.06981.06982.32312.3231
C21.32172.06782.06781.30641.3064
H31.06982.06781.86552.58483.2727
H41.06982.06781.86553.27272.5848
F52.32311.30642.58483.27272.1599
F62.32311.30643.27272.58482.1599

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 124.244 C1 C2 F6 124.244
C2 C1 H3 119.316 C2 C1 H4 119.316
H3 C1 H4 121.368 F5 C2 F6 111.513
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability