Jump to
S1C2
Energy calculated at MP2=FULL/6-31G**
| hartrees |
Energy at 0K | -637.589135 |
Energy at 298.15K | -637.594102 |
HF Energy | -636.982438 |
Nuclear repulsion energy | 157.481348 |
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=FULL/6-31G**
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' |
3194 |
2984 |
15.29 |
|
|
|
2 |
A' |
3157 |
2950 |
19.92 |
|
|
|
3 |
A' |
1588 |
1483 |
0.34 |
|
|
|
4 |
A' |
1555 |
1453 |
5.55 |
|
|
|
5 |
A' |
1479 |
1382 |
5.78 |
|
|
|
6 |
A' |
1341 |
1253 |
17.81 |
|
|
|
7 |
A' |
1124 |
1050 |
29.82 |
|
|
|
8 |
A' |
1106 |
1033 |
67.44 |
|
|
|
9 |
A' |
831 |
776 |
38.49 |
|
|
|
10 |
A' |
395 |
369 |
2.27 |
|
|
|
11 |
A' |
248 |
232 |
11.69 |
|
|
|
12 |
A" |
3272 |
3057 |
9.85 |
|
|
|
13 |
A" |
3227 |
3015 |
19.95 |
|
|
|
14 |
A" |
1346 |
1258 |
0.01 |
|
|
|
15 |
A" |
1260 |
1177 |
1.06 |
|
|
|
16 |
A" |
1116 |
1043 |
3.07 |
|
|
|
17 |
A" |
821 |
767 |
0.32 |
|
|
|
18 |
A" |
142 |
133 |
9.39 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 13600.2 cm
-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 12708.1 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 MP2=FULL/6-31G**
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.604 |
0.000 |
C2 |
0.982 |
-0.544 |
0.000 |
Cl3 |
-1.662 |
-0.026 |
0.000 |
F4 |
2.264 |
-0.003 |
0.000 |
H5 |
0.135 |
1.217 |
0.885 |
H6 |
0.135 |
1.217 |
-0.885 |
H7 |
0.859 |
-1.161 |
0.888 |
H8 |
0.859 |
-1.161 |
-0.888 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
Cl3 |
F4 |
H5 |
H6 |
H7 |
H8 |
C1 | | 1.5110 | 1.7778 | 2.3442 | 1.0850 | 1.0850 | 2.1549 | 2.1549 |
C2 | 1.5110 | | 2.6943 | 1.3920 | 2.1455 | 2.1455 | 1.0883 | 1.0883 | Cl3 | 1.7778 | 2.6943 | | 3.9265 | 2.3579 | 2.3579 | 2.9040 | 2.9040 | F4 | 2.3442 | 1.3920 | 3.9265 | | 2.6088 | 2.6088 | 2.0262 | 2.0262 | H5 | 1.0850 | 2.1455 | 2.3579 | 2.6088 | | 1.7702 | 2.4862 | 3.0537 | H6 | 1.0850 | 2.1455 | 2.3579 | 2.6088 | 1.7702 | | 3.0537 | 2.4862 | H7 | 2.1549 | 1.0883 | 2.9040 | 2.0262 | 2.4862 | 3.0537 | | 1.7760 | H8 | 2.1549 | 1.0883 | 2.9040 | 2.0262 | 3.0537 | 2.4862 | 1.7760 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
F4 |
107.637 |
|
C1 |
C2 |
H7 |
110.952 |
C1 |
C2 |
H8 |
110.952 |
|
C2 |
C1 |
Cl3 |
109.750 |
C2 |
C1 |
H5 |
110.399 |
|
C2 |
C1 |
H6 |
110.399 |
Cl3 |
C1 |
H5 |
108.461 |
|
Cl3 |
C1 |
H6 |
108.461 |
F4 |
C2 |
H7 |
108.936 |
|
F4 |
C2 |
H8 |
108.936 |
H5 |
C1 |
H6 |
109.321 |
|
H7 |
C2 |
H8 |
109.370 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at MP2=FULL/6-31G**
| hartrees |
Energy at 0K | -637.588369 |
Energy at 298.15K | -637.593445 |
HF Energy | -636.981196 |
Nuclear repulsion energy | 161.884855 |
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=FULL/6-31G**
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 |
3255 |
3042 |
6.89 |
|
|
|
2 |
A |
3213 |
3002 |
25.16 |
|
|
|
3 |
A |
3178 |
2970 |
13.57 |
|
|
|
4 |
A |
3138 |
2932 |
28.27 |
|
|
|
5 |
A |
1570 |
1467 |
1.18 |
|
|
|
6 |
A |
1528 |
1428 |
8.97 |
|
|
|
7 |
A |
1480 |
1383 |
18.79 |
|
|
|
8 |
A |
1398 |
1307 |
30.06 |
|
|
|
9 |
A |
1315 |
1229 |
0.59 |
|
|
|
10 |
A |
1266 |
1183 |
1.48 |
|
|
|
11 |
A |
1155 |
1079 |
44.63 |
|
|
|
12 |
A |
1113 |
1040 |
27.03 |
|
|
|
13 |
A |
1018 |
951 |
4.62 |
|
|
|
14 |
A |
889 |
830 |
8.25 |
|
|
|
15 |
A |
734 |
686 |
23.94 |
|
|
|
16 |
A |
477 |
446 |
12.09 |
|
|
|
17 |
A |
293 |
274 |
0.77 |
|
|
|
18 |
A |
144 |
135 |
2.05 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 13582.2 cm
-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 12691.2 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=FULL/6-31G**
Point Group is C1
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
-0.092 |
0.848 |
-0.293 |
C2 |
1.199 |
0.422 |
0.355 |
Cl3 |
-1.413 |
-0.285 |
0.066 |
F4 |
1.634 |
-0.773 |
-0.199 |
H5 |
-0.382 |
1.830 |
0.071 |
H6 |
0.030 |
0.886 |
-1.371 |
H7 |
1.958 |
1.185 |
0.173 |
H8 |
1.072 |
0.284 |
1.427 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
Cl3 |
F4 |
H5 |
H6 |
H7 |
H8 |
C1 | | 1.5056 | 1.7769 | 2.3697 | 1.0870 | 1.0856 | 2.1294 | 2.1520 |
C2 | 1.5056 | | 2.7217 | 1.3873 | 2.1356 | 2.1355 | 1.0910 | 1.0885 | Cl3 | 1.7769 | 2.7217 | | 3.0979 | 2.3529 | 2.3492 | 3.6794 | 2.8903 | F4 | 2.3697 | 1.3873 | 3.0979 | | 3.3035 | 2.5887 | 2.0187 | 2.0191 | H5 | 1.0870 | 2.1356 | 2.3529 | 3.3035 | | 1.7721 | 2.4296 | 2.5184 | H6 | 1.0856 | 2.1355 | 2.3492 | 2.5887 | 1.7721 | | 2.4886 | 3.0460 | H7 | 2.1294 | 1.0910 | 3.6794 | 2.0187 | 2.4296 | 2.4886 | | 1.7796 | H8 | 2.1520 | 1.0885 | 2.8903 | 2.0191 | 2.5184 | 3.0460 | 1.7796 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
F4 |
109.929 |
|
C1 |
C2 |
H7 |
109.136 |
C1 |
C2 |
H8 |
111.089 |
|
C2 |
C1 |
Cl3 |
111.755 |
C2 |
C1 |
H5 |
109.867 |
|
C2 |
C1 |
H6 |
109.941 |
Cl3 |
C1 |
H5 |
108.056 |
|
Cl3 |
C1 |
H6 |
107.853 |
F4 |
C2 |
H7 |
108.495 |
|
F4 |
C2 |
H8 |
108.675 |
H5 |
C1 |
H6 |
109.305 |
|
H7 |
C2 |
H8 |
109.474 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability