Jump to
S1C2
Energy calculated at MP2/aug-cc-pVDZ
| hartrees |
Energy at 0K | -758.367142 |
Energy at 298.15K | -758.367718 |
HF Energy | -757.484829 |
Nuclear repulsion energy | 177.973144 |
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-pVDZ
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' |
534 |
512 |
0.00 |
|
|
|
2 |
A2" |
384 |
369 |
19.62 |
|
|
|
3 |
E' |
114 |
109 |
2.20 |
|
|
|
3 |
E' |
114 |
109 |
2.20 |
|
|
|
4 |
E' |
597 |
573 |
153.61 |
|
|
|
4 |
E' |
597 |
573 |
153.61 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1170.4 cm
-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 1122.4 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/aug-cc-pVDZ
Point Group is D3h
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Cl1 |
0.000 |
0.000 |
0.000 |
F2 |
0.000 |
1.782 |
0.000 |
F3 |
1.543 |
-0.891 |
0.000 |
F4 |
-1.543 |
-0.891 |
0.000 |
Atom - Atom Distances (Å)
|
Cl1 |
F2 |
F3 |
F4 |
Cl1 | | 1.7819 | 1.7819 | 1.7819 |
F2 | 1.7819 | | 3.0864 | 3.0864 | F3 | 1.7819 | 3.0864 | | 3.0864 | F4 | 1.7819 | 3.0864 | 3.0864 | |
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/aug-cc-pVDZ
| hartrees |
Energy at 0K | -758.384439 |
Energy at 298.15K | -758.385687 |
HF Energy | -757.551568 |
Nuclear repulsion energy | 189.836692 |
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-pVDZ
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 |
756 |
725 |
50.46 |
|
|
|
2 |
A1 |
518 |
497 |
2.52 |
|
|
|
3 |
A1 |
285 |
273 |
13.48 |
|
|
|
4 |
B1 |
306 |
294 |
17.87 |
|
|
|
5 |
B2 |
735 |
705 |
442.28 |
|
|
|
6 |
B2 |
390 |
374 |
0.24 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1495.2 cm
-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 1433.9 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/aug-cc-pVDZ
Point Group is C2v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Cl1 |
0.000 |
0.000 |
0.369 |
F2 |
0.000 |
0.000 |
-1.279 |
F3 |
0.000 |
1.756 |
0.291 |
F4 |
0.000 |
-1.756 |
0.291 |
Atom - Atom Distances (Å)
|
Cl1 |
F2 |
F3 |
F4 |
Cl1 | | 1.6478 | 1.7580 | 1.7580 |
F2 | 1.6478 | | 2.3560 | 2.3560 | F3 | 1.7580 | 2.3560 | | 3.5125 | F4 | 1.7580 | 2.3560 | 3.5125 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
F2 |
Cl1 |
F3 |
87.477 |
|
F2 |
Cl1 |
F4 |
87.477 |
F3 |
Cl1 |
F4 |
174.955 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability