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All results from a given calculation for HCF (Fluoromethylene)

using model chemistry: MP2/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
2 1 yes CS 3A"

State 1 (1A')

Jump to S2C1
Energy calculated at MP2/6-311G*
 hartrees
Energy at 0K-138.107637
Energy at 298.15K 
HF Energy-137.792492
Nuclear repulsion energy27.224172
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 MP2/6-311G*
Rotational Constants (cm-1) from geometry optimized at MP2/6-311G*
ABC
15.78006 1.22974 1.14084

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 -1.024 0.953 0.000
C2 0.068 0.718 0.000
F3 0.068 -0.585 0.000

Atom - Atom Distances (Å)
  H1 C2 F3
H11.11731.8867
C21.11731.3034
F31.88671.3034

picture of Fluoromethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H1 C2 F3 102.138
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

State 2 (3A")

Jump to S1C1
Energy calculated at MP2/6-311G*
 hartrees
Energy at 0K-138.092573
Energy at 298.15K-138.092440
HF Energy-137.801414
Nuclear repulsion energy26.899471
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 MP2/6-311G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 3216 3057 8.59 84.36 0.26 0.41
2 A' 1294 1230 100.38 2.82 0.40 0.57
3 A' 1161 1103 39.14 7.64 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 2835.8 cm-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 2694.9 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 MP2/6-311G*
ABC
22.99507 1.14774 1.09318

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 -0.872 1.265 0.000
C2 0.058 0.706 0.000
F3 0.058 -0.611 0.000

Atom - Atom Distances (Å)
  H1 C2 F3
H11.08542.0943
C21.08541.3168
F32.09431.3168

picture of Fluoromethylene state 2 conformation 1
More geometry information
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability