Jump to
S1C2
Vibrational Frequencies calculated at MP3/Sadlej_pVTZ
Geometric Data calculated at MP3/Sadlej_pVTZ
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at MP3/Sadlej_pVTZ
| | hartrees |
| Energy at 0K | -277.710285 |
| Energy at 298.15K | |
| HF Energy | -277.014114 |
| Nuclear repulsion energy | 127.592215 |
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 MP3/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 |
3127 |
3127 |
13.92 |
|
|
|
| 2 |
A |
3070 |
3070 |
32.95 |
|
|
|
| 3 |
A |
1482 |
1482 |
1.35 |
|
|
|
| 4 |
A |
1451 |
1451 |
14.21 |
|
|
|
| 5 |
A |
1305 |
1305 |
3.13 |
|
|
|
| 6 |
A |
1154 |
1154 |
81.03 |
|
|
|
| 7 |
A |
1132 |
1132 |
6.75 |
|
|
|
| 8 |
A |
892 |
892 |
25.09 |
|
|
|
| 9 |
A |
326 |
326 |
0.32 |
|
|
|
| 10 |
A |
154 |
154 |
3.81 |
|
|
|
| 11 |
B |
3140 |
3140 |
28.45 |
|
|
|
| 12 |
B |
3062 |
3062 |
10.11 |
|
|
|
| 13 |
B |
1478 |
1478 |
6.65 |
|
|
|
| 14 |
B |
1399 |
1399 |
10.11 |
|
|
|
| 15 |
B |
1266 |
1266 |
8.03 |
|
|
|
| 16 |
B |
1113 |
1113 |
53.68 |
|
|
|
| 17 |
B |
917 |
917 |
39.52 |
|
|
|
| 18 |
B |
500 |
500 |
16.52 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 13483.6 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13483.6 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 MP3/Sadlej_pVTZ
Point Group is C2
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| C1 |
0.268 |
0.705 |
0.513 |
| C2 |
-0.268 |
-0.705 |
0.513 |
| F3 |
-0.268 |
1.417 |
-0.548 |
| F4 |
0.268 |
-1.417 |
-0.548 |
| H5 |
-0.014 |
1.212 |
1.453 |
| H6 |
1.367 |
0.700 |
0.406 |
| H7 |
0.014 |
-1.212 |
1.453 |
| H8 |
-1.367 |
-0.700 |
0.406 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
F3 |
F4 |
H5 |
H6 |
H7 |
H8 |
| C1 | | 1.5092 | 1.3853 | 2.3726 | 1.1048 | 1.1040 | 2.1509 | 2.1585 |
C2 | 1.5092 | | 2.3726 | 1.3853 | 2.1509 | 2.1585 | 1.1048 | 1.1040 | F3 | 1.3853 | 2.3726 | | 2.8841 | 2.0275 | 2.0246 | 3.3162 | 2.5688 | F4 | 2.3726 | 1.3853 | 2.8841 | | 3.3162 | 2.5688 | 2.0275 | 2.0246 | H5 | 1.1048 | 2.1509 | 2.0275 | 3.3162 | | 1.8068 | 2.4249 | 2.5657 | H6 | 1.1040 | 2.1585 | 2.0246 | 2.5688 | 1.8068 | | 2.5657 | 3.0713 | H7 | 2.1509 | 1.1048 | 3.3162 | 2.0275 | 2.4249 | 2.5657 | | 1.8068 | H8 | 2.1585 | 1.1040 | 2.5688 | 2.0246 | 2.5657 | 3.0713 | 1.8068 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| C1 |
C2 |
F4 |
110.035 |
|
C1 |
C2 |
H7 |
109.775 |
| C1 |
C2 |
H8 |
110.418 |
|
C2 |
C1 |
F3 |
110.035 |
| C2 |
C1 |
H5 |
109.775 |
|
C2 |
C1 |
H6 |
110.418 |
| F3 |
C1 |
H5 |
108.498 |
|
F3 |
C1 |
H6 |
108.309 |
| F4 |
C2 |
H7 |
108.498 |
|
F4 |
C2 |
H8 |
108.309 |
| H5 |
C1 |
H6 |
109.768 |
|
H7 |
C2 |
H8 |
109.768 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability