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S1C2
Vibrational Frequencies calculated at MP2/cc-pVTZ
Geometric Data calculated at MP2/cc-pVTZ
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at MP2/cc-pVTZ
| hartrees |
Energy at 0K | -377.016609 |
Energy at 298.15K | |
HF Energy | -375.934045 |
Nuclear repulsion energy | 194.079906 |
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/cc-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' |
3124 |
2966 |
52.18 |
115.31 |
0.07 |
0.13 |
2 |
A' |
3106 |
2949 |
5.01 |
69.06 |
0.24 |
0.39 |
3 |
A' |
1513 |
1437 |
7.35 |
4.25 |
0.75 |
0.86 |
4 |
A' |
1463 |
1389 |
25.28 |
2.82 |
0.26 |
0.41 |
5 |
A' |
1440 |
1368 |
18.31 |
1.78 |
0.68 |
0.81 |
6 |
A' |
1215 |
1154 |
111.50 |
3.87 |
0.37 |
0.54 |
7 |
A' |
1132 |
1075 |
22.06 |
2.83 |
0.75 |
0.86 |
8 |
A' |
896 |
851 |
32.44 |
5.91 |
0.13 |
0.23 |
9 |
A' |
773 |
734 |
49.16 |
2.36 |
0.52 |
0.69 |
10 |
A' |
525 |
498 |
11.89 |
1.27 |
0.74 |
0.85 |
11 |
A' |
237 |
225 |
1.78 |
0.17 |
0.45 |
0.62 |
12 |
A" |
3175 |
3015 |
13.91 |
46.88 |
0.75 |
0.86 |
13 |
A" |
1419 |
1347 |
25.63 |
1.11 |
0.75 |
0.86 |
14 |
A" |
1306 |
1241 |
18.57 |
9.03 |
0.75 |
0.86 |
15 |
A" |
1169 |
1110 |
109.21 |
1.21 |
0.75 |
0.86 |
16 |
A" |
977 |
928 |
58.32 |
2.30 |
0.75 |
0.86 |
17 |
A" |
375 |
356 |
0.19 |
0.22 |
0.75 |
0.86 |
18 |
A" |
121 |
115 |
1.92 |
0.06 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 11983.1 cm
-1
Scaled (by 0.9495) Zero Point Vibrational Energy (zpe) 11378.0 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 MP2/cc-pVTZ
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.737 |
-0.829 |
0.000 |
C2 |
0.355 |
0.628 |
0.000 |
F3 |
-0.387 |
-1.616 |
0.000 |
F4 |
-0.387 |
0.920 |
1.096 |
F5 |
-0.387 |
0.920 |
-1.096 |
H6 |
1.324 |
-1.042 |
-0.892 |
H7 |
1.324 |
-1.042 |
0.892 |
H8 |
1.239 |
1.267 |
0.000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
F3 |
F4 |
F5 |
H6 |
H7 |
H8 |
C1 | | 1.5055 | 1.3720 | 2.3501 | 2.3501 | 1.0887 | 1.0887 | 2.1551 |
C2 | 1.5055 | | 2.3632 | 1.3555 | 1.3555 | 2.1260 | 2.1260 | 1.0905 | F3 | 1.3720 | 2.3632 | | 2.7629 | 2.7629 | 2.0132 | 2.0132 | 3.3098 | F4 | 2.3501 | 1.3555 | 2.7629 | | 2.1916 | 3.2752 | 2.6113 | 1.9908 | F5 | 2.3501 | 1.3555 | 2.7629 | 2.1916 | | 2.6113 | 3.2752 | 1.9908 | H6 | 1.0887 | 2.1260 | 2.0132 | 3.2752 | 2.6113 | | 1.7831 | 2.4763 | H7 | 1.0887 | 2.1260 | 2.0132 | 2.6113 | 3.2752 | 1.7831 | | 2.4763 | H8 | 2.1551 | 1.0905 | 3.3098 | 1.9908 | 1.9908 | 2.4763 | 2.4763 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
F4 |
110.345 |
|
C1 |
C2 |
F5 |
110.345 |
C1 |
C2 |
H8 |
111.228 |
|
C2 |
C1 |
F3 |
110.336 |
C2 |
C1 |
H6 |
109.013 |
|
C2 |
C1 |
H7 |
109.013 |
F3 |
C1 |
H6 |
109.258 |
|
F3 |
C1 |
H7 |
109.258 |
F4 |
C2 |
F5 |
107.880 |
|
F4 |
C2 |
H8 |
108.473 |
F5 |
C2 |
H8 |
108.473 |
|
H6 |
C1 |
H7 |
109.953 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability