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: TPSSh/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at TPSSh/6-31G(2df,p)
 hartrees
Energy at 0K-277.077835
Energy at 298.15K-277.080340
HF Energy-277.077835
Nuclear repulsion energy117.787230
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 TPSSh/6-31G(2df,p)
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 3203 3091 3.72      
2 A1 1783 1721 262.76      
3 A1 1419 1369 2.10      
4 A1 950 916 59.79      
5 A1 548 529 4.19      
6 A2 727 701 0.00      
7 B1 802 774 69.57      
8 B1 647 624 1.34      
9 B2 3307 3191 0.05      
10 B2 1339 1292 200.90      
11 B2 966 932 15.84      
12 B2 426 411 1.23      

Unscaled Zero Point Vibrational Energy (zpe) 8057.6 cm-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 7775.6 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 TPSSh/6-31G(2df,p)
ABC
0.36759 0.34755 0.17865

See section I.F.4 to change rotational constant units
Geometric Data calculated at TPSSh/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 1.375
C2 0.000 0.000 0.048
H3 0.000 0.935 1.903
H4 0.000 -0.935 1.903
F5 0.000 1.083 -0.686
F6 0.000 -1.083 -0.686

Atom - Atom Distances (Å)
  C1 C2 H3 H4 F5 F6
C11.32711.07321.07322.32832.3283
C21.32712.07662.07661.30831.3083
H31.07322.07661.86942.59263.2819
H41.07322.07661.86943.28192.5926
F52.32831.30832.59263.28192.1660
F62.32831.30833.28192.59262.1660

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 124.128 C1 C2 F6 124.128
C2 C1 H3 119.425 C2 C1 H4 119.425
H3 C1 H4 121.150 F5 C2 F6 111.745
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability