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All results from a given calculation for CF2O (Carbonic difluoride)

using model chemistry: B2PLYP=FULLultrafine/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B2PLYP=FULLultrafine/6-31+G**
 hartrees
Energy at 0K-312.788923
Energy at 298.15K 
HF Energy-312.567473
Nuclear repulsion energy118.591808
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 B2PLYP=FULLultrafine/6-31+G**
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 1962 1962 468.13 11.21 0.21 0.35
2 A1 955 955 63.16 8.86 0.07 0.14
3 A1 566 566 6.30 1.35 0.75 0.85
4 B1 760 760 39.24 0.77 0.75 0.86
5 B2 1230 1230 457.47 1.20 0.75 0.86
6 B2 604 604 7.42 2.76 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 3038.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3038.7 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 B2PLYP=FULLultrafine/6-31+G**
ABC
0.38698 0.38371 0.19267

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/6-31+G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 1.328
C2 0.000 0.000 0.146
F3 0.000 1.071 -0.639
F4 0.000 -1.071 -0.639

Atom - Atom Distances (Å)
  O1 C2 F3 F4
O11.18192.23912.2391
C21.18191.32751.3275
F32.23911.32752.1415
F42.23911.32752.1415

picture of Carbonic difluoride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 F3 126.235 O1 C2 F4 126.235
F3 C2 F4 107.531
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability