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S1C2
Vibrational Frequencies calculated at CCSD(T)=FULL/Sadlej_pVTZ
Geometric Data calculated at CCSD(T)=FULL/Sadlej_pVTZ
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at CCSD(T)=FULL/Sadlej_pVTZ
| | hartrees |
| Energy at 0K | -277.802196 |
| Energy at 298.15K | |
| HF Energy | -277.013261 |
| Nuclear repulsion energy | 127.187478 |
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)=FULL/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 |
3088 |
3088 |
|
|
|
|
| 2 |
A |
3030 |
3030 |
|
|
|
|
| 3 |
A |
1465 |
1465 |
|
|
|
|
| 4 |
A |
1426 |
1426 |
|
|
|
|
| 5 |
A |
1284 |
1284 |
|
|
|
|
| 6 |
A |
1129 |
1129 |
|
|
|
|
| 7 |
A |
1110 |
1110 |
|
|
|
|
| 8 |
A |
877 |
877 |
|
|
|
|
| 9 |
A |
323 |
323 |
|
|
|
|
| 10 |
A |
152 |
152 |
|
|
|
|
| 11 |
B |
3101 |
3101 |
|
|
|
|
| 12 |
B |
3021 |
3021 |
|
|
|
|
| 13 |
B |
1459 |
1459 |
|
|
|
|
| 14 |
B |
1376 |
1376 |
|
|
|
|
| 15 |
B |
1244 |
1244 |
|
|
|
|
| 16 |
B |
1078 |
1078 |
|
|
|
|
| 17 |
B |
900 |
900 |
|
|
|
|
| 18 |
B |
492 |
492 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 13277.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13277.0 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)=FULL/Sadlej_pVTZ
Point Group is C2
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| C1 |
0.271 |
0.704 |
0.516 |
| C2 |
-0.271 |
-0.704 |
0.516 |
| F3 |
-0.271 |
1.420 |
-0.551 |
| F4 |
0.271 |
-1.420 |
-0.551 |
| H5 |
-0.010 |
1.215 |
1.458 |
| H6 |
1.372 |
0.696 |
0.404 |
| H7 |
0.010 |
-1.215 |
1.458 |
| H8 |
-1.372 |
-0.696 |
0.404 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
F3 |
F4 |
H5 |
H6 |
H7 |
H8 |
| C1 | | 1.5094 | 1.3936 | 2.3768 | 1.1075 | 1.1066 | 2.1538 | 2.1614 |
C2 | 1.5094 | | 2.3768 | 1.3936 | 2.1538 | 2.1614 | 1.1075 | 1.1066 | F3 | 1.3936 | 2.3768 | | 2.8906 | 2.0354 | 2.0326 | 3.3246 | 2.5690 | F4 | 2.3768 | 1.3936 | 2.8906 | | 3.3246 | 2.5690 | 2.0354 | 2.0326 | H5 | 1.1075 | 2.1538 | 2.0354 | 3.3246 | | 1.8136 | 2.4300 | 2.5722 | H6 | 1.1066 | 2.1614 | 2.0326 | 2.5690 | 1.8136 | | 2.5722 | 3.0763 | H7 | 2.1538 | 1.1075 | 3.3246 | 2.0354 | 2.4300 | 2.5722 | | 1.8136 | H8 | 2.1614 | 1.1066 | 2.5690 | 2.0326 | 2.5722 | 3.0763 | 1.8136 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| C1 |
C2 |
F4 |
109.860 |
|
C1 |
C2 |
H7 |
109.833 |
| C1 |
C2 |
H8 |
110.482 |
|
C2 |
C1 |
F3 |
109.860 |
| C2 |
C1 |
H5 |
109.833 |
|
C2 |
C1 |
H6 |
110.482 |
| F3 |
C1 |
H5 |
108.398 |
|
F3 |
C1 |
H6 |
108.227 |
| F4 |
C2 |
H7 |
108.398 |
|
F4 |
C2 |
H8 |
108.227 |
| H5 |
C1 |
H6 |
109.998 |
|
H7 |
C2 |
H8 |
109.998 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability