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

using model chemistry: MP2/aug-cc-pVQZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/aug-cc-pVQZ
 hartrees
Energy at 0K-312.724018
Energy at 298.15K 
HF Energy-311.762428
Nuclear repulsion energy119.673016
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/aug-cc-pVQZ
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 1957 1858 438.32 13.52 0.12 0.22
2 A1 973 924 64.20 9.04 0.05 0.09
3 A1 587 557 6.11 0.91 0.75 0.86
4 B1 785 745 33.07 0.39 0.75 0.86
5 B2 1251 1188 419.03 1.12 0.75 0.86
6 B2 621 589 6.32 1.60 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 3086.5 cm-1
Scaled (by 0.9497) Zero Point Vibrational Energy (zpe) 2931.2 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/aug-cc-pVQZ
ABC
0.39483 0.39012 0.19623

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 1.317
C2 0.000 0.000 0.143
F3 0.000 1.060 -0.633
F4 0.000 -1.060 -0.633

Atom - Atom Distances (Å)
  O1 C2 F3 F4
O11.17482.22002.2200
C21.17481.31361.3136
F32.22001.31362.1201
F42.22001.31362.1201

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 126.197 O1 C2 F4 126.197
F3 C2 F4 107.605
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability