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All results from a given calculation for C2H2F2 (Ethene, 1,2-difluoro-, (Z)-)

using model chemistry: CID/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CID/6-311G*
 hartrees
Energy at 0K-276.393715
Energy at 298.15K-276.396216
Nuclear repulsion energy114.431634
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 CID/6-311G*
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 3364 3126 9.97      
2 A1 1883 1749 47.18      
3 A1 1348 1252 43.80      
4 A1 1080 1004 72.61      
5 A1 246 228 2.92      
6 A2 935 869 0.00      
7 A2 539 501 0.00      
8 B1 844 784 40.42      
9 B2 3339 3102 1.94      
10 B2 1472 1367 43.10      
11 B2 1206 1121 129.28      
12 B2 813 755 35.42      

Unscaled Zero Point Vibrational Energy (zpe) 8533.9 cm-1
Scaled (by 0.9291) Zero Point Vibrational Energy (zpe) 7928.8 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 CID/6-311G*
ABC
0.72563 0.19698 0.15492

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.658 0.571
C2 0.000 -0.658 0.571
F3 0.000 1.377 -0.545
F4 0.000 -1.377 -0.545
H5 0.000 1.240 1.476
H6 0.000 -1.240 1.476

Atom - Atom Distances (Å)
  C1 C2 F3 F4 H5 H6
C11.31601.32732.32101.07622.1028
C21.31602.32101.32732.10281.0762
F31.32732.32102.75482.02553.3067
F42.32101.32732.75483.30672.0255
H51.07622.10282.02553.30672.4799
H62.10281.07623.30672.02552.4799

picture of Ethene, 1,2-difluoro-, (Z)- state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 F4 122.819 C1 C2 H6 122.732
C2 C1 F3 122.819 C2 C1 H5 122.732
F3 C1 H5 114.449 F4 C2 H6 114.449
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability