Jump to
S1C2
Energy calculated at QCISD/6-31G
| hartrees |
Energy at 0K | -757.833085 |
Energy at 298.15K | -757.833262 |
HF Energy | -757.291414 |
Nuclear repulsion energy | 166.168338 |
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 QCISD/6-31G
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' |
434 |
418 |
0.00 |
|
|
|
2 |
A2" |
290 |
279 |
25.25 |
|
|
|
3 |
E' |
100 |
96 |
0.60 |
|
|
|
3 |
E' |
100 |
96 |
0.60 |
|
|
|
4 |
E' |
489 |
471 |
30.64 |
|
|
|
4 |
E' |
489 |
471 |
30.64 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 950.8 cm
-1
Scaled (by 0.9636) Zero Point Vibrational Energy (zpe) 916.2 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.
Geometric Data calculated at QCISD/6-31G
Point Group is D3h
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Cl1 |
0.000 |
0.000 |
0.000 |
F2 |
0.000 |
1.909 |
0.000 |
F3 |
1.653 |
-0.954 |
0.000 |
F4 |
-1.653 |
-0.954 |
0.000 |
Atom - Atom Distances (Å)
|
Cl1 |
F2 |
F3 |
F4 |
Cl1 | | 1.9085 | 1.9085 | 1.9085 |
F2 | 1.9085 | | 3.3056 | 3.3056 | F3 | 1.9085 | 3.3056 | | 3.3056 | F4 | 1.9085 | 3.3056 | 3.3056 | |
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
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at QCISD/6-31G
| hartrees |
Energy at 0K | -757.836741 |
Energy at 298.15K | -757.837348 |
HF Energy | -757.327793 |
Nuclear repulsion energy | 175.094160 |
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 QCISD/6-31G
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 |
567 |
546 |
3.63 |
|
|
|
2 |
A1 |
390 |
376 |
0.04 |
|
|
|
3 |
A1 |
184 |
178 |
16.14 |
|
|
|
4 |
B1 |
226 |
218 |
22.33 |
|
|
|
5 |
B2 |
633 |
610 |
115.43 |
|
|
|
6 |
B2 |
277 |
267 |
1.34 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1138.5 cm
-1
Scaled (by 0.9636) Zero Point Vibrational Energy (zpe) 1097.1 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 QCISD/6-31G
Point Group is C2v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Cl1 |
0.000 |
0.000 |
0.429 |
F2 |
0.000 |
0.000 |
-1.381 |
F3 |
0.000 |
1.897 |
0.285 |
F4 |
0.000 |
-1.897 |
0.285 |
Atom - Atom Distances (Å)
|
Cl1 |
F2 |
F3 |
F4 |
Cl1 | | 1.8102 | 1.9025 | 1.9025 |
F2 | 1.8102 | | 2.5248 | 2.5248 | F3 | 1.9025 | 2.5248 | | 3.7940 | F4 | 1.9025 | 2.5248 | 3.7940 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
F2 |
Cl1 |
F3 |
85.658 |
|
F2 |
Cl1 |
F4 |
85.658 |
F3 |
Cl1 |
F4 |
171.315 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability