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S1C2
Vibrational Frequencies calculated at MP2/Sadlej_pVTZ
Geometric Data calculated at MP2/Sadlej_pVTZ
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at MP2/Sadlej_pVTZ
| | hartrees |
| Energy at 0K | -277.688648 |
| Energy at 298.15K | |
| HF Energy | -277.013612 |
| Nuclear repulsion energy | 127.330272 |
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 MP2/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 |
3144 |
3025 |
10.40 |
80.31 |
0.75 |
0.85 |
| 2 |
A |
3076 |
2959 |
35.13 |
235.84 |
0.02 |
0.03 |
| 3 |
A |
1477 |
1421 |
2.02 |
1.17 |
0.75 |
0.86 |
| 4 |
A |
1435 |
1381 |
11.90 |
1.43 |
0.17 |
0.29 |
| 5 |
A |
1298 |
1249 |
1.96 |
8.82 |
0.63 |
0.77 |
| 6 |
A |
1140 |
1096 |
37.83 |
2.39 |
0.73 |
0.84 |
| 7 |
A |
1116 |
1074 |
45.93 |
3.38 |
0.16 |
0.27 |
| 8 |
A |
883 |
849 |
29.53 |
7.12 |
0.12 |
0.21 |
| 9 |
A |
326 |
313 |
0.40 |
0.36 |
0.25 |
0.40 |
| 10 |
A |
157 |
151 |
3.67 |
0.12 |
0.75 |
0.85 |
| 11 |
B |
3157 |
3037 |
22.86 |
13.93 |
0.75 |
0.86 |
| 12 |
B |
3069 |
2953 |
9.10 |
28.77 |
0.75 |
0.86 |
| 13 |
B |
1472 |
1416 |
6.90 |
6.60 |
0.75 |
0.86 |
| 14 |
B |
1386 |
1333 |
8.34 |
0.03 |
0.75 |
0.86 |
| 15 |
B |
1254 |
1207 |
6.43 |
2.30 |
0.75 |
0.86 |
| 16 |
B |
1082 |
1041 |
51.53 |
3.71 |
0.75 |
0.86 |
| 17 |
B |
904 |
869 |
43.85 |
2.46 |
0.75 |
0.86 |
| 18 |
B |
496 |
477 |
16.04 |
0.42 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 13434.4 cm
-1
Scaled (by 0.9621) Zero Point Vibrational Energy (zpe) 12925.2 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 MP2/Sadlej_pVTZ
Point Group is C2
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| C1 |
0.270 |
0.702 |
0.516 |
| C2 |
-0.270 |
-0.702 |
0.516 |
| F3 |
-0.270 |
1.419 |
-0.551 |
| F4 |
0.270 |
-1.419 |
-0.551 |
| H5 |
-0.012 |
1.212 |
1.454 |
| H6 |
1.367 |
0.695 |
0.405 |
| H7 |
0.012 |
-1.212 |
1.454 |
| H8 |
-1.367 |
-0.695 |
0.405 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
F3 |
F4 |
H5 |
H6 |
H7 |
H8 |
| C1 | | 1.5043 | 1.3941 | 2.3746 | 1.1038 | 1.1028 | 2.1469 | 2.1547 |
C2 | 1.5043 | | 2.3746 | 1.3941 | 2.1469 | 2.1547 | 1.1038 | 1.1028 | F3 | 1.3941 | 2.3746 | | 2.8890 | 2.0323 | 2.0288 | 3.3197 | 2.5670 | F4 | 2.3746 | 1.3941 | 2.8890 | | 3.3197 | 2.5670 | 2.0323 | 2.0288 | H5 | 1.1038 | 2.1469 | 2.0323 | 3.3197 | | 1.8073 | 2.4234 | 2.5638 | H6 | 1.1028 | 2.1547 | 2.0288 | 2.5670 | 1.8073 | | 2.5638 | 3.0669 | H7 | 2.1469 | 1.1038 | 3.3197 | 2.0323 | 2.4234 | 2.5638 | | 1.8073 | H8 | 2.1547 | 1.1028 | 2.5670 | 2.0288 | 2.5638 | 3.0669 | 1.8073 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| C1 |
C2 |
F4 |
109.967 |
|
C1 |
C2 |
H7 |
109.853 |
| C1 |
C2 |
H8 |
110.540 |
|
C2 |
C1 |
F3 |
109.967 |
| C2 |
C1 |
H5 |
109.853 |
|
C2 |
C1 |
H6 |
110.540 |
| F3 |
C1 |
H5 |
108.336 |
|
F3 |
C1 |
H6 |
108.121 |
| F4 |
C2 |
H7 |
108.336 |
|
F4 |
C2 |
H8 |
108.121 |
| H5 |
C1 |
H6 |
109.977 |
|
H7 |
C2 |
H8 |
109.977 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability