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

using model chemistry: QCISD/3-21G

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/3-21G
 hartrees
Energy at 0K-274.678545
Energy at 298.15K-274.681052
HF Energy-274.244332
Nuclear repulsion energy115.075943
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/3-21G
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 3204 3105 4.09      
2 A1 1788 1733 155.09      
3 A1 1490 1444 0.33      
4 A1 916 888 47.84      
5 A1 519 503 6.73      
6 A2 743 720 0.00      
7 B1 899 872 98.46      
8 B1 612 593 6.35      
9 B2 3298 3196 0.00      
10 B2 1374 1331 147.97      
11 B2 997 967 6.56      
12 B2 429 416 1.92      

Unscaled Zero Point Vibrational Energy (zpe) 8134.8 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 7884.2 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/3-21G
ABC
0.34273 0.33902 0.17043

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/3-21G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 1.399
C2 0.000 0.000 0.074
H3 0.000 0.936 1.943
H4 0.000 -0.936 1.943
F5 0.000 1.117 -0.707
F6 0.000 -1.117 -0.707

Atom - Atom Distances (Å)
  C1 C2 H3 H4 F5 F6
C11.32581.08261.08262.38422.3842
C21.32582.09062.09061.36281.3628
H31.08262.09061.87282.65583.3522
H41.08262.09061.87283.35222.6558
F52.38421.36282.65583.35222.2342
F62.38421.36283.35222.65582.2342

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 124.940 C1 C2 F6 124.940
C2 C1 H3 120.123 C2 C1 H4 120.123
H3 C1 H4 119.754 F5 C2 F6 110.120
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability