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S1C2
Vibrational Frequencies calculated at B3LYPultrafine/Def2TZVPP
Geometric Data calculated at B3LYPultrafine/Def2TZVPP
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at B3LYPultrafine/Def2TZVPP
| hartrees |
Energy at 0K | -1073.133917 |
Energy at 298.15K | |
HF Energy | -1073.133917 |
Nuclear repulsion energy | 265.592874 |
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 B3LYPultrafine/Def2TZVPP
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 |
3102 |
3102 |
5.04 |
81.67 |
0.17 |
0.29 |
2 |
A |
2931 |
2931 |
53.57 |
143.07 |
0.29 |
0.45 |
3 |
A |
1833 |
1833 |
155.98 |
18.47 |
0.42 |
0.59 |
4 |
A |
1398 |
1398 |
12.51 |
3.63 |
0.43 |
0.60 |
5 |
A |
1262 |
1262 |
11.27 |
3.16 |
0.75 |
0.86 |
6 |
A |
1212 |
1212 |
10.15 |
5.29 |
0.71 |
0.83 |
7 |
A |
1025 |
1025 |
13.39 |
1.85 |
0.47 |
0.64 |
8 |
A |
927 |
927 |
10.97 |
3.35 |
0.63 |
0.77 |
9 |
A |
785 |
785 |
69.11 |
5.53 |
0.71 |
0.83 |
10 |
A |
634 |
634 |
36.51 |
10.46 |
0.10 |
0.18 |
11 |
A |
607 |
607 |
44.06 |
7.52 |
0.47 |
0.64 |
12 |
A |
338 |
338 |
2.21 |
2.82 |
0.17 |
0.28 |
13 |
A |
270 |
270 |
3.52 |
4.58 |
0.61 |
0.76 |
14 |
A |
216 |
216 |
2.55 |
1.41 |
0.71 |
0.83 |
15 |
A |
86 |
86 |
10.02 |
1.60 |
0.71 |
0.83 |
Unscaled Zero Point Vibrational Energy (zpe) 8313.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8313.1 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 B3LYPultrafine/Def2TZVPP
Point Group is C1
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.092 |
-0.017 |
0.521 |
C2 |
-0.700 |
-1.289 |
0.208 |
H3 |
0.227 |
0.074 |
1.596 |
Cl4 |
1.737 |
-0.246 |
-0.170 |
Cl5 |
-0.694 |
1.451 |
-0.058 |
O6 |
-1.765 |
-1.316 |
-0.329 |
H7 |
-0.172 |
-2.203 |
0.539 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
H3 |
Cl4 |
Cl5 |
O6 |
H7 |
C1 | | 1.5307 | 1.0876 | 1.7985 | 1.7636 | 2.4200 | 2.2019 |
C2 | 1.5307 | | 2.1551 | 2.6775 | 2.7537 | 1.1931 | 1.1059 | H3 | 1.0876 | 2.1551 | | 2.3453 | 2.3417 | 3.0991 | 2.5421 | Cl4 | 1.7985 | 2.6775 | 2.3453 | | 2.9667 | 3.6651 | 2.8245 | Cl5 | 1.7636 | 2.7537 | 2.3417 | 2.9667 | | 2.9796 | 3.7397 | O6 | 2.4200 | 1.1931 | 3.0991 | 3.6651 | 2.9796 | | 2.0192 | H7 | 2.2019 | 1.1059 | 2.5421 | 2.8245 | 3.7397 | 2.0192 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
O6 |
124.905 |
|
C1 |
C2 |
H7 |
112.260 |
C2 |
C1 |
H3 |
109.627 |
|
C2 |
C1 |
Cl4 |
106.798 |
C2 |
C1 |
Cl5 |
113.231 |
|
H3 |
C1 |
Cl4 |
106.072 |
H3 |
C1 |
Cl5 |
108.074 |
|
Cl4 |
C1 |
Cl5 |
112.783 |
O6 |
C2 |
H7 |
122.835 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/Def2TZVPP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.077 |
|
|
|
2 |
C |
0.076 |
|
|
|
3 |
H |
0.140 |
|
|
|
4 |
Cl |
-0.103 |
|
|
|
5 |
Cl |
-0.068 |
|
|
|
6 |
O |
-0.206 |
|
|
|
7 |
H |
0.086 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.322 |
-0.618 |
1.953 |
2.438 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-47.534 |
-2.297 |
-1.358 |
y |
-2.297 |
-41.874 |
-1.668 |
z |
-1.358 |
-1.668 |
-40.311 |
|
Traceless |
| x | y | z |
x |
-6.442 |
-2.297 |
-1.358 |
y |
-2.297 |
2.048 |
-1.668 |
z |
-1.358 |
-1.668 |
4.394 |
|
Polar |
3z2-r2 | 8.787 |
x2-y2 | -5.660 |
xy | -2.297 |
xz | -1.358 |
yz | -1.668 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.966 |
-0.602 |
0.197 |
y |
-0.602 |
7.905 |
-0.298 |
z |
0.197 |
-0.298 |
5.658 |
<r2> (average value of r
2) Å
2
<r2> |
186.131 |
(<r2>)1/2 |
13.643 |