Jump to
S2C1
Energy calculated at MP2=FULL/3-21G*
| hartrees |
Energy at 0K | -235.695740 |
Energy at 298.15K | -235.695484 |
HF Energy | -235.373202 |
Nuclear repulsion energy | 62.437093 |
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=FULL/3-21G*
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
1221 |
1157 |
102.34 |
9.81 |
0.22 |
0.36 |
2 |
A1 |
617 |
585 |
8.77 |
1.90 |
0.63 |
0.77 |
3 |
B2 |
1167 |
1106 |
263.56 |
4.75 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1502.2 cm
-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 1424.1 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.
Geometric Data calculated at MP2=FULL/3-21G*
Point Group is C2v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.000 |
0.621 |
F2 |
0.000 |
1.066 |
-0.207 |
F3 |
0.000 |
-1.066 |
-0.207 |
Atom - Atom Distances (Å)
|
C1 |
F2 |
F3 |
C1 | | 1.3500 | 1.3500 |
F2 | 1.3500 | | 2.1321 | F3 | 1.3500 | 2.1321 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
F2 |
C1 |
F3 |
104.309 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at MP2=FULL/3-21G*
| hartrees |
Energy at 0K | -235.625132 |
Energy at 298.15K | -235.624798 |
Nuclear repulsion energy | 60.059988 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Geometric Data calculated at MP2=FULL/3-21G*
Point Group is C2v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.000 |
0.500 |
F2 |
0.000 |
1.187 |
-0.167 |
F3 |
0.000 |
-1.187 |
-0.167 |
Atom - Atom Distances (Å)
|
C1 |
F2 |
F3 |
C1 | | 1.3608 | 1.3608 |
F2 | 1.3608 | | 2.3730 | F3 | 1.3608 | 2.3730 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
F2 |
C1 |
F3 |
121.362 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability