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All results from a given calculation for F2CCCF2 (tetrafluoroallene)

using model chemistry: MP2/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2D 1A1
Energy calculated at MP2/cc-pVDZ
 hartrees
Energy at 0K-512.392656
Energy at 298.15K-512.393048
HF Energy-511.276919
Nuclear repulsion energy282.195646
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/cc-pVDZ
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 1599 1523 0.00      
2 A1 739 704 0.00      
3 A1 395 376 0.00      
4 B1 155 148 0.00      
5 B2 2144 2042 986.95      
6 B2 1058 1007 529.94      
7 B2 588 560 22.48      
8 E 1296 1234 302.00      
8 E 1296 1234 302.00      
9 E 650 619 31.97      
9 E 650 619 31.97      
10 E 553 527 4.60      
10 E 553 527 4.60      
11 E 86 82 0.21      
11 E 86 82 0.21      

Unscaled Zero Point Vibrational Energy (zpe) 5923.6 cm-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 5642.2 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 MP2/cc-pVDZ
ABC
0.19050 0.04080 0.04080

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/cc-pVDZ

Point Group is D2d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.000
C2 0.000 0.000 1.311
C3 0.000 0.000 -1.311
F4 0.000 1.079 2.076
F5 0.000 -1.079 2.076
F6 1.079 0.000 -2.076
F7 -1.079 0.000 -2.076

Atom - Atom Distances (Å)
  C1 C2 C3 F4 F5 F6 F7
C11.31111.31112.34012.34012.34012.3401
C21.31112.62211.32291.32293.55523.5552
C31.31112.62213.55523.55521.32291.3229
F42.34011.32293.55522.15824.42434.4243
F52.34011.32293.55522.15824.42434.4243
F62.34013.55521.32294.42434.42432.1582
F72.34013.55521.32294.42434.42432.1582

picture of tetrafluoroallene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 F4 125.346 C1 C2 F5 125.346
C1 C3 F6 125.346 C1 C3 F7 125.346
C2 C1 C3 180.000 F4 C2 F5 109.309
F6 C3 F7 109.309
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability