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S1C2
Vibrational Frequencies calculated at CCSD(T)/Sadlej_pVTZ
Geometric Data calculated at CCSD(T)/Sadlej_pVTZ
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at CCSD(T)/Sadlej_pVTZ
| | hartrees |
| Energy at 0K | -277.739756 |
| Energy at 298.15K | |
| HF Energy | -277.013038 |
| Nuclear repulsion energy | 127.027797 |
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 CCSD(T)/Sadlej_pVTZ
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A |
3082 |
3082 |
|
|
|
|
| 2 |
A |
3024 |
3024 |
|
|
|
|
| 3 |
A |
1461 |
1461 |
|
|
|
|
| 4 |
A |
1422 |
1422 |
|
|
|
|
| 5 |
A |
1283 |
1283 |
|
|
|
|
| 6 |
A |
1124 |
1124 |
|
|
|
|
| 7 |
A |
1107 |
1107 |
|
|
|
|
| 8 |
A |
873 |
873 |
|
|
|
|
| 9 |
A |
317 |
317 |
|
|
|
|
| 10 |
A |
145 |
145 |
|
|
|
|
| 11 |
B |
3096 |
3096 |
|
|
|
|
| 12 |
B |
3015 |
3015 |
|
|
|
|
| 13 |
B |
1460 |
1460 |
|
|
|
|
| 14 |
B |
1373 |
1373 |
|
|
|
|
| 15 |
B |
1241 |
1241 |
|
|
|
|
| 16 |
B |
1075 |
1075 |
|
|
|
|
| 17 |
B |
897 |
897 |
|
|
|
|
| 18 |
B |
489 |
489 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 13240.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13240.2 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 CCSD(T)/Sadlej_pVTZ
Point Group is C2
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| C1 |
0.271 |
0.706 |
0.516 |
| C2 |
-0.271 |
-0.706 |
0.516 |
| F3 |
-0.271 |
1.422 |
-0.551 |
| F4 |
0.271 |
-1.422 |
-0.551 |
| H5 |
-0.012 |
1.216 |
1.458 |
| H6 |
1.372 |
0.699 |
0.405 |
| H7 |
0.012 |
-1.216 |
1.458 |
| H8 |
-1.372 |
-0.699 |
0.405 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
F3 |
F4 |
H5 |
H6 |
H7 |
H8 |
| C1 | | 1.5113 | 1.3950 | 2.3806 | 1.1084 | 1.1073 | 2.1561 | 2.1647 |
C2 | 1.5113 | | 2.3806 | 1.3950 | 2.1561 | 2.1647 | 1.1084 | 1.1073 | F3 | 1.3950 | 2.3806 | | 2.8960 | 2.0365 | 2.0339 | 3.3288 | 2.5749 | F4 | 2.3806 | 1.3950 | 2.8960 | | 3.3288 | 2.5749 | 2.0365 | 2.0339 | H5 | 1.1084 | 2.1561 | 2.0365 | 3.3288 | | 1.8145 | 2.4330 | 2.5752 | H6 | 1.1073 | 2.1647 | 2.0339 | 2.5749 | 1.8145 | | 2.5752 | 3.0807 | H7 | 2.1561 | 1.1084 | 3.3288 | 2.0365 | 2.4330 | 2.5752 | | 1.8145 | H8 | 2.1647 | 1.1073 | 2.5749 | 2.0339 | 2.5752 | 3.0807 | 1.8145 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| C1 |
C2 |
F4 |
109.927 |
|
C1 |
C2 |
H7 |
109.824 |
| C1 |
C2 |
H8 |
110.563 |
|
C2 |
C1 |
F3 |
109.927 |
| C2 |
C1 |
H5 |
109.824 |
|
C2 |
C1 |
H6 |
110.563 |
| F3 |
C1 |
H5 |
108.335 |
|
F3 |
C1 |
H6 |
108.190 |
| F4 |
C2 |
H7 |
108.335 |
|
F4 |
C2 |
H8 |
108.190 |
| H5 |
C1 |
H6 |
109.956 |
|
H7 |
C2 |
H8 |
109.956 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability