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 C4F2 (difluorobutadiyne)

using model chemistry: CCSD/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D*H 1ΣG
Energy calculated at CCSD/6-311G**
 hartrees
Energy at 0K-351.156979
Energy at 298.15K 
HF Energy-350.231364
Nuclear repulsion energy165.639325
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 CCSD/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 Σg 2515 2515 0.00      
2 Σg 1437 1437 0.00      
3 Σg 552 552 0.00      
4 Σu 2386 2386 346.13      
5 Σu 1088 1088 292.01      
6 Πg 330 330 0.00      
6 Πg 330 330 0.00      
7 Πg 258 258 0.00      
7 Πg 258 258 0.00      
8 Πu 381 381 4.00      
8 Πu 381 381 4.00      
9 Πu 108 108 0.36      
9 Πu 108 108 0.36      

Unscaled Zero Point Vibrational Energy (zpe) 5065.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5065.6 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 CCSD/6-311G**
B
0.03505

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

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.694
C2 0.000 0.000 -0.694
C3 0.000 0.000 1.896
C4 0.000 0.000 -1.896
F5 0.000 0.000 3.176
F6 0.000 0.000 -3.176

Atom - Atom Distances (Å)
  C1 C2 C3 C4 F5 F6
C11.38721.20282.59002.48193.8691
C21.38722.59001.20283.86912.4819
C31.20282.59003.79281.27915.0719
C42.59001.20283.79285.07191.2791
F52.48193.86911.27915.07196.3510
F63.86912.48195.07191.27916.3510

picture of difluorobutadiyne state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C4 180.000 C1 C3 F5 180.000
C2 C1 C3 180.000 C2 C4 F6 180.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability