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

using model chemistry: MP2/CEP-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/CEP-31G
 hartrees
Energy at 0K-60.085283
Energy at 298.15K-60.087520
HF Energy-59.727288
Nuclear repulsion energy61.598769
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 MP2/CEP-31G
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 3209 3101 0.98      
2 A1 1703 1646 188.60      
3 A1 1429 1381 1.30      
4 A1 822 794 61.55      
5 A1 472 456 8.60      
6 A2 704 680 0.00      
7 B1 775 749 95.18      
8 B1 494 478 6.71      
9 B2 3331 3219 2.43      
10 B2 1208 1167 195.49      
11 B2 925 894 32.51      
12 B2 394 380 1.07      

Unscaled Zero Point Vibrational Energy (zpe) 7732.7 cm-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 7472.1 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 MP2/CEP-31G
ABC
0.32663 0.31578 0.16056

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-31G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 1.460
C2 0.000 0.000 0.085
H3 0.000 0.954 1.998
H4 0.000 -0.954 1.998
F5 0.000 1.145 -0.727
F6 0.000 -1.145 -0.727

Atom - Atom Distances (Å)
  C1 C2 H3 H4 F5 F6
C11.37491.09541.09542.46822.4682
C21.37492.13762.13761.40321.4032
H31.09542.13761.90872.73123.4393
H41.09542.13761.90873.43932.7312
F52.46821.40322.73123.43932.2891
F62.46821.40323.43932.73122.2891

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 125.349 C1 C2 F6 125.349
C2 C1 H3 119.401 C2 C1 H4 119.401
H3 C1 H4 121.198 F5 C2 F6 109.302
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability