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S1C2
Vibrational Frequencies calculated at PBEPBE/TZVP
Geometric Data calculated at PBEPBE/TZVP
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at PBEPBE/TZVP
| hartrees |
Energy at 0K | -1072.537496 |
Energy at 298.15K | |
HF Energy | -1072.537496 |
Nuclear repulsion energy | 263.624047 |
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 PBEPBE/TZVP
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 |
3034 |
3000 |
4.08 |
95.24 |
0.17 |
0.29 |
2 |
A |
2844 |
2813 |
61.44 |
164.80 |
0.31 |
0.48 |
3 |
A |
1777 |
1757 |
147.76 |
23.18 |
0.37 |
0.54 |
4 |
A |
1354 |
1339 |
9.78 |
4.47 |
0.59 |
0.75 |
5 |
A |
1212 |
1198 |
15.99 |
5.43 |
0.75 |
0.86 |
6 |
A |
1168 |
1155 |
9.01 |
7.16 |
0.72 |
0.84 |
7 |
A |
986 |
975 |
14.11 |
2.20 |
0.53 |
0.70 |
8 |
A |
894 |
884 |
11.20 |
5.38 |
0.56 |
0.71 |
9 |
A |
757 |
748 |
74.42 |
5.67 |
0.64 |
0.78 |
10 |
A |
618 |
611 |
38.91 |
9.69 |
0.12 |
0.21 |
11 |
A |
591 |
584 |
50.03 |
9.68 |
0.46 |
0.63 |
12 |
A |
324 |
321 |
2.65 |
2.96 |
0.18 |
0.30 |
13 |
A |
263 |
260 |
3.55 |
6.77 |
0.63 |
0.77 |
14 |
A |
210 |
208 |
1.96 |
2.13 |
0.73 |
0.84 |
15 |
A |
83 |
82 |
9.31 |
2.06 |
0.67 |
0.80 |
Unscaled Zero Point Vibrational Energy (zpe) 8057.6 cm
-1
Scaled (by 0.9888) Zero Point Vibrational Energy (zpe) 7967.4 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 PBEPBE/TZVP
Point Group is C1
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.091 |
-0.006 |
0.529 |
C2 |
-0.659 |
-1.310 |
0.221 |
H3 |
0.233 |
0.100 |
1.613 |
Cl4 |
1.754 |
-0.203 |
-0.174 |
Cl5 |
-0.751 |
1.443 |
-0.060 |
O6 |
-1.722 |
-1.383 |
-0.339 |
H7 |
-0.099 |
-2.208 |
0.580 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
H3 |
Cl4 |
Cl5 |
O6 |
H7 |
C1 | | 1.5360 | 1.0980 | 1.8163 | 1.7759 | 2.4373 | 2.2115 |
C2 | 1.5360 | | 2.1727 | 2.6837 | 2.7690 | 1.2045 | 1.1173 | H3 | 1.0980 | 2.1727 | | 2.3661 | 2.3602 | 3.1359 | 2.5507 | Cl4 | 1.8163 | 2.6837 | 2.3661 | | 2.9994 | 3.6747 | 2.8319 | Cl5 | 1.7759 | 2.7690 | 2.3602 | 2.9994 | | 3.0014 | 3.7637 | O6 | 2.4373 | 1.2045 | 3.1359 | 3.6747 | 3.0014 | | 2.0399 | H7 | 2.2115 | 1.1173 | 2.5507 | 2.8319 | 3.7637 | 2.0399 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
O6 |
125.154 |
|
C1 |
C2 |
H7 |
111.948 |
C2 |
C1 |
H3 |
110.040 |
|
C2 |
C1 |
Cl4 |
106.064 |
C2 |
C1 |
Cl5 |
113.254 |
|
H3 |
C1 |
Cl4 |
105.922 |
H3 |
C1 |
Cl5 |
108.086 |
|
Cl4 |
C1 |
Cl5 |
113.219 |
O6 |
C2 |
H7 |
122.898 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.124 |
|
|
|
2 |
C |
0.048 |
|
|
|
3 |
H |
0.215 |
|
|
|
4 |
Cl |
-0.046 |
|
|
|
5 |
Cl |
-0.013 |
|
|
|
6 |
O |
-0.182 |
|
|
|
7 |
H |
0.103 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.219 |
-0.553 |
1.997 |
2.404 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-47.338 |
-2.404 |
-1.299 |
y |
-2.404 |
-42.223 |
-1.677 |
z |
-1.299 |
-1.677 |
-40.437 |
|
Traceless |
| x | y | z |
x |
-6.008 |
-2.404 |
-1.299 |
y |
-2.404 |
1.665 |
-1.677 |
z |
-1.299 |
-1.677 |
4.343 |
|
Polar |
3z2-r2 | 8.686 |
x2-y2 | -5.115 |
xy | -2.404 |
xz | -1.299 |
yz | -1.677 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.903 |
-0.634 |
0.266 |
y |
-0.634 |
7.640 |
-0.348 |
z |
0.266 |
-0.348 |
5.230 |
<r2> (average value of r
2) Å
2
<r2> |
188.385 |
(<r2>)1/2 |
13.725 |