Jump to
S1C2
Energy calculated at MP2/6-311G*
| hartrees |
Energy at 0K | -758.363027 |
Energy at 298.15K | -758.363569 |
HF Energy | -757.499392 |
Nuclear repulsion energy | 177.190757 |
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 (Å4/u) |
Dep P |
Dep U |
1 |
A1' |
490 |
465 |
0.00 |
|
|
|
2 |
A2" |
382 |
363 |
29.48 |
|
|
|
3 |
E' |
135 |
128 |
5.07 |
|
|
|
3 |
E' |
135 |
128 |
5.07 |
|
|
|
4 |
E' |
552 |
524 |
92.34 |
|
|
|
4 |
E' |
552 |
524 |
92.34 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1122.9 cm
-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 1067.1 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 MP2/6-311G*
Point Group is D3h
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Cl1 |
0.000 |
0.000 |
0.000 |
F2 |
0.000 |
1.790 |
0.000 |
F3 |
1.550 |
-0.895 |
0.000 |
F4 |
-1.550 |
-0.895 |
0.000 |
Atom - Atom Distances (Å)
|
Cl1 |
F2 |
F3 |
F4 |
Cl1 | | 1.7898 | 1.7898 | 1.7898 |
F2 | 1.7898 | | 3.1000 | 3.1000 | F3 | 1.7898 | 3.1000 | | 3.1000 | F4 | 1.7898 | 3.1000 | 3.1000 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
F2 |
Cl1 |
F3 |
120.000 |
|
F2 |
Cl1 |
F4 |
120.000 |
F3 |
Cl1 |
F4 |
120.000 |
|
Electronic energy levels
Electronic state
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at MP2/6-311G*
| hartrees |
Energy at 0K | -758.380370 |
Energy at 298.15K | -758.381592 |
HF Energy | -757.570155 |
Nuclear repulsion energy | 190.694195 |
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 (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
702 |
667 |
43.97 |
|
|
|
2 |
A1 |
491 |
466 |
1.62 |
|
|
|
3 |
A1 |
301 |
286 |
19.22 |
|
|
|
4 |
B1 |
308 |
292 |
25.38 |
|
|
|
5 |
B2 |
727 |
691 |
352.84 |
|
|
|
6 |
B2 |
403 |
383 |
0.70 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1465.7 cm
-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 1392.9 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.
Geometric Data calculated at MP2/6-311G*
Point Group is C2v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Cl1 |
0.000 |
0.000 |
0.374 |
F2 |
0.000 |
0.000 |
-1.271 |
F3 |
0.000 |
1.748 |
0.282 |
F4 |
0.000 |
-1.748 |
0.282 |
Atom - Atom Distances (Å)
|
Cl1 |
F2 |
F3 |
F4 |
Cl1 | | 1.6444 | 1.7500 | 1.7500 |
F2 | 1.6444 | | 2.3380 | 2.3380 | F3 | 1.7500 | 2.3380 | | 3.4953 | F4 | 1.7500 | 2.3380 | 3.4953 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
F2 |
Cl1 |
F3 |
87.007 |
|
F2 |
Cl1 |
F4 |
87.007 |
F3 |
Cl1 |
F4 |
174.014 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability