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S1C2
Vibrational Frequencies calculated at CCSD=FULL/Sadlej_pVTZ
Geometric Data calculated at CCSD=FULL/Sadlej_pVTZ
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at CCSD=FULL/Sadlej_pVTZ
| | hartrees |
| Energy at 0K | -277.782651 |
| Energy at 298.15K | |
| HF Energy | -277.013873 |
| Nuclear repulsion energy | 127.478130 |
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=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 |
3111 |
3111 |
13.57 |
|
|
|
| 2 |
A |
3054 |
3054 |
35.02 |
|
|
|
| 3 |
A |
1480 |
1480 |
2.04 |
|
|
|
| 4 |
A |
1445 |
1445 |
12.91 |
|
|
|
| 5 |
A |
1299 |
1299 |
2.71 |
|
|
|
| 6 |
A |
1144 |
1144 |
61.55 |
|
|
|
| 7 |
A |
1126 |
1126 |
23.65 |
|
|
|
| 8 |
A |
887 |
887 |
27.56 |
|
|
|
| 9 |
A |
326 |
326 |
0.31 |
|
|
|
| 10 |
A |
154 |
154 |
3.76 |
|
|
|
| 11 |
B |
3124 |
3124 |
29.19 |
|
|
|
| 12 |
B |
3045 |
3045 |
10.16 |
|
|
|
| 13 |
B |
1474 |
1474 |
6.03 |
|
|
|
| 14 |
B |
1393 |
1393 |
10.10 |
|
|
|
| 15 |
B |
1259 |
1259 |
7.26 |
|
|
|
| 16 |
B |
1098 |
1098 |
51.74 |
|
|
|
| 17 |
B |
911 |
911 |
42.02 |
|
|
|
| 18 |
B |
499 |
499 |
16.31 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 13415.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13415.1 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 CCSD=FULL/Sadlej_pVTZ
Point Group is C2
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| C1 |
0.269 |
0.704 |
0.514 |
| C2 |
-0.269 |
-0.704 |
0.514 |
| F3 |
-0.269 |
1.417 |
-0.549 |
| F4 |
0.269 |
-1.417 |
-0.549 |
| H5 |
-0.013 |
1.214 |
1.454 |
| H6 |
1.368 |
0.699 |
0.406 |
| H7 |
0.013 |
-1.214 |
1.454 |
| H8 |
-1.368 |
-0.699 |
0.406 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
F3 |
F4 |
H5 |
H6 |
H7 |
H8 |
| C1 | | 1.5078 | 1.3886 | 2.3731 | 1.1054 | 1.1045 | 2.1511 | 2.1586 |
C2 | 1.5078 | | 2.3731 | 1.3886 | 2.1511 | 2.1586 | 1.1054 | 1.1045 | F3 | 1.3886 | 2.3731 | | 2.8850 | 2.0296 | 2.0268 | 3.3186 | 2.5683 | F4 | 2.3731 | 1.3886 | 2.8850 | | 3.3186 | 2.5683 | 2.0296 | 2.0268 | H5 | 1.1054 | 2.1511 | 2.0296 | 3.3186 | | 1.8086 | 2.4275 | 2.5675 | H6 | 1.1045 | 2.1586 | 2.0268 | 2.5683 | 1.8086 | | 2.5675 | 3.0722 | H7 | 2.1511 | 1.1054 | 3.3186 | 2.0296 | 2.4275 | 2.5675 | | 1.8086 | H8 | 2.1586 | 1.1045 | 2.5683 | 2.0268 | 2.5675 | 3.0722 | 1.8086 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| C1 |
C2 |
F4 |
109.965 |
|
C1 |
C2 |
H7 |
109.849 |
| C1 |
C2 |
H8 |
110.494 |
|
C2 |
C1 |
F3 |
109.965 |
| C2 |
C1 |
H5 |
109.849 |
|
C2 |
C1 |
H6 |
110.494 |
| F3 |
C1 |
H5 |
108.401 |
|
F3 |
C1 |
H6 |
108.230 |
| F4 |
C2 |
H7 |
108.401 |
|
F4 |
C2 |
H8 |
108.230 |
| H5 |
C1 |
H6 |
109.858 |
|
H7 |
C2 |
H8 |
109.858 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability