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S1C2
Vibrational Frequencies calculated at wB97X-D/3-21G
Geometric Data calculated at wB97X-D/3-21G
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at wB97X-D/3-21G
| hartrees |
Energy at 0K | -1067.671000 |
Energy at 298.15K | |
HF Energy | -1067.671000 |
Nuclear repulsion energy | 260.801710 |
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 wB97X-D/3-21G
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 |
3210 |
3210 |
3.99 |
78.48 |
0.24 |
0.39 |
2 |
A |
3029 |
3029 |
37.31 |
126.63 |
0.32 |
0.48 |
3 |
A |
1794 |
1794 |
76.51 |
11.83 |
0.48 |
0.65 |
4 |
A |
1436 |
1436 |
9.87 |
5.93 |
0.69 |
0.82 |
5 |
A |
1283 |
1283 |
12.29 |
7.97 |
0.68 |
0.81 |
6 |
A |
1212 |
1212 |
13.11 |
13.76 |
0.71 |
0.83 |
7 |
A |
1050 |
1050 |
14.98 |
4.03 |
0.68 |
0.81 |
8 |
A |
945 |
945 |
10.07 |
6.44 |
0.60 |
0.75 |
9 |
A |
809 |
809 |
72.28 |
9.52 |
0.70 |
0.83 |
10 |
A |
625 |
625 |
45.51 |
12.34 |
0.18 |
0.30 |
11 |
A |
613 |
613 |
28.56 |
10.91 |
0.31 |
0.47 |
12 |
A |
343 |
343 |
2.09 |
4.05 |
0.28 |
0.44 |
13 |
A |
260 |
260 |
4.12 |
7.73 |
0.63 |
0.77 |
14 |
A |
222 |
222 |
2.38 |
2.14 |
0.72 |
0.84 |
15 |
A |
98 |
98 |
10.98 |
2.44 |
0.73 |
0.84 |
Unscaled Zero Point Vibrational Energy (zpe) 8464.4 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8464.4 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 wB97X-D/3-21G
Point Group is C1
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.090 |
-0.043 |
0.562 |
C2 |
-0.638 |
-1.331 |
0.202 |
H3 |
0.229 |
0.068 |
1.635 |
Cl4 |
1.795 |
-0.163 |
-0.176 |
Cl5 |
-0.799 |
1.426 |
-0.061 |
O6 |
-1.727 |
-1.385 |
-0.336 |
H7 |
-0.055 |
-2.216 |
0.495 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
H3 |
Cl4 |
Cl5 |
O6 |
H7 |
C1 | | 1.5228 | 1.0878 | 1.8607 | 1.8264 | 2.4314 | 2.1789 |
C2 | 1.5228 | | 2.1822 | 2.7246 | 2.7739 | 1.2158 | 1.1001 | H3 | 1.0878 | 2.1822 | | 2.4044 | 2.4035 | 3.1344 | 2.5679 | Cl4 | 1.8607 | 2.7246 | 2.4044 | | 3.0438 | 3.7311 | 2.8431 | Cl5 | 1.8264 | 2.7739 | 2.4035 | 3.0438 | | 2.9735 | 3.7586 | O6 | 2.4314 | 1.2158 | 3.1344 | 3.7311 | 2.9735 | | 2.0442 | H7 | 2.1789 | 1.1001 | 2.5679 | 2.8431 | 3.7586 | 2.0442 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
O6 |
124.824 |
|
C1 |
C2 |
H7 |
111.325 |
C2 |
C1 |
H3 |
112.351 |
|
C2 |
C1 |
Cl4 |
106.845 |
C2 |
C1 |
Cl5 |
111.518 |
|
H3 |
C1 |
Cl4 |
106.288 |
H3 |
C1 |
Cl5 |
108.457 |
|
Cl4 |
C1 |
Cl5 |
111.278 |
O6 |
C2 |
H7 |
123.851 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.731 |
|
|
|
2 |
C |
0.311 |
|
|
|
3 |
H |
0.352 |
|
|
|
4 |
Cl |
0.077 |
|
|
|
5 |
Cl |
0.123 |
|
|
|
6 |
O |
-0.367 |
|
|
|
7 |
H |
0.236 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.981 |
-1.256 |
2.341 |
2.832 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-48.821 |
-1.781 |
-0.956 |
y |
-1.781 |
-42.417 |
-1.539 |
z |
-0.956 |
-1.539 |
-40.368 |
|
Traceless |
| x | y | z |
x |
-7.429 |
-1.781 |
-0.956 |
y |
-1.781 |
2.177 |
-1.539 |
z |
-0.956 |
-1.539 |
5.251 |
|
Polar |
3z2-r2 | 10.503 |
x2-y2 | -6.404 |
xy | -1.781 |
xz | -0.956 |
yz | -1.539 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.354 |
-0.979 |
0.122 |
y |
-0.979 |
5.762 |
-0.426 |
z |
0.122 |
-0.426 |
3.452 |
<r2> (average value of r
2) Å
2
<r2> |
191.881 |
(<r2>)1/2 |
13.852 |