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: CCD/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCD/cc-pVDZ
 hartrees
Energy at 0K-276.407202
Energy at 298.15K-276.409747
HF Energy-275.756644
Nuclear repulsion energy117.233256
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 CCD/cc-pVDZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 3240 3100 5.42      
2 A1 1835 1756 252.62      
3 A1 1420 1359 3.53      
4 A1 953 912 79.05      
5 A1 558 534 5.91      
6 A2 733 701 0.00      
7 B1 831 795 69.84      
8 B1 646 618 2.64      
9 B2 3354 3209 0.09      
10 B2 1389 1329 228.44      
11 B2 980 938 14.56      
12 B2 436 417 1.48      

Unscaled Zero Point Vibrational Energy (zpe) 8188.3 cm-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 7833.7 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 CCD/cc-pVDZ
ABC
0.36378 0.34471 0.17700

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 1.392
C2 0.000 0.000 0.061
H3 0.000 0.948 1.929
H4 0.000 -0.948 1.929
F5 0.000 1.083 -0.699
F6 0.000 -1.083 -0.699

Atom - Atom Distances (Å)
  C1 C2 H3 H4 F5 F6
C11.33061.09011.09012.35392.3539
C21.33062.09502.09501.32251.3225
H31.09012.09501.89682.63113.3211
H41.09012.09501.89683.32112.6311
F52.35391.32252.63113.32112.1650
F62.35391.32253.32112.63112.1650

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 125.059 C1 C2 F6 125.059
C2 C1 H3 119.539 C2 C1 H4 119.539
H3 C1 H4 120.922 F5 C2 F6 109.881
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability