return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: CCSD/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/aug-cc-pVTZ
 hartrees
Energy at 0K-276.698368
Energy at 298.15K-276.700919
HF Energy-275.853461
Nuclear repulsion energy118.005951
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/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 3224 3082 5.97      
2 A1 1807 1727 276.32      
3 A1 1431 1367 3.85      
4 A1 954 912 74.30      
5 A1 558 534 5.21      
6 A2 732 700 0.00      
7 B1 843 806 65.70      
8 B1 634 606 0.17      
9 B2 3329 3182 0.32      
10 B2 1359 1299 225.21      
11 B2 983 939 18.43      
12 B2 441 422 0.76      

Unscaled Zero Point Vibrational Energy (zpe) 8147.1 cm-1
Scaled (by 0.9558) Zero Point Vibrational Energy (zpe) 7787.0 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/aug-cc-pVTZ
ABC
0.36859 0.34919 0.17931

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/aug-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 0.051
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
C11.32121.07001.07002.32332.3233
C21.32122.06742.06741.30681.3068
H31.07002.06741.86632.58493.2730
H41.07002.06741.86633.27302.5849
F52.32331.30682.58493.27302.1598
F62.32331.30683.27302.58492.1598

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 124.273 C1 C2 F6 124.273
C2 C1 H3 119.298 C2 C1 H4 119.298
H3 C1 H4 121.405 F5 C2 F6 111.454
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability