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S1C2
Vibrational Frequencies calculated at BLYP/aug-cc-pVDZ
Geometric Data calculated at BLYP/aug-cc-pVDZ
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at BLYP/aug-cc-pVDZ
| hartrees |
Energy at 0K | -1073.002073 |
Energy at 298.15K | |
HF Energy | -1073.002073 |
Nuclear repulsion energy | 261.021062 |
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 BLYP/aug-cc-pVDZ
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 |
3030 |
3024 |
3.67 |
91.68 |
0.15 |
0.26 |
2 |
A |
2840 |
2835 |
57.22 |
170.23 |
0.30 |
0.46 |
3 |
A |
1734 |
1730 |
144.12 |
26.93 |
0.41 |
0.58 |
4 |
A |
1338 |
1336 |
10.47 |
3.05 |
0.43 |
0.60 |
5 |
A |
1193 |
1191 |
12.13 |
2.66 |
0.71 |
0.83 |
6 |
A |
1137 |
1135 |
8.89 |
5.35 |
0.65 |
0.79 |
7 |
A |
970 |
968 |
14.78 |
2.16 |
0.43 |
0.61 |
8 |
A |
877 |
876 |
8.85 |
3.60 |
0.46 |
0.63 |
9 |
A |
727 |
726 |
65.68 |
5.00 |
0.69 |
0.82 |
10 |
A |
595 |
594 |
37.75 |
16.50 |
0.07 |
0.13 |
11 |
A |
567 |
566 |
59.74 |
10.24 |
0.43 |
0.60 |
12 |
A |
315 |
315 |
3.32 |
4.64 |
0.11 |
0.20 |
13 |
A |
256 |
255 |
3.19 |
4.65 |
0.57 |
0.73 |
14 |
A |
205 |
204 |
1.95 |
1.46 |
0.67 |
0.80 |
15 |
A |
81 |
81 |
8.91 |
1.70 |
0.70 |
0.82 |
Unscaled Zero Point Vibrational Energy (zpe) 7932.3 cm
-1
Scaled (by 0.9981) Zero Point Vibrational Energy (zpe) 7917.2 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 BLYP/aug-cc-pVDZ
Point Group is C1
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.084 |
-0.012 |
0.539 |
C2 |
-0.676 |
-1.322 |
0.230 |
H3 |
0.236 |
0.101 |
1.625 |
Cl4 |
1.770 |
-0.212 |
-0.177 |
Cl5 |
-0.749 |
1.462 |
-0.060 |
O6 |
-1.737 |
-1.391 |
-0.353 |
H7 |
-0.134 |
-2.226 |
0.614 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
H3 |
Cl4 |
Cl5 |
O6 |
H7 |
C1 | | 1.5453 | 1.1029 | 1.8421 | 1.7963 | 2.4525 | 2.2264 |
C2 | 1.5453 | | 2.1911 | 2.7160 | 2.8002 | 1.2134 | 1.1219 | H3 | 1.1029 | 2.1911 | | 2.3867 | 2.3804 | 3.1677 | 2.5644 | Cl4 | 1.8421 | 2.7160 | 2.3867 | | 3.0270 | 3.7041 | 2.8819 | Cl5 | 1.7963 | 2.8002 | 2.3804 | 3.0270 | | 3.0338 | 3.7999 | O6 | 2.4525 | 1.2134 | 3.1677 | 3.7041 | 3.0338 | | 2.0501 | H7 | 2.2264 | 1.1219 | 2.5644 | 2.8819 | 3.7999 | 2.0501 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
O6 |
125.066 |
|
C1 |
C2 |
H7 |
112.207 |
C2 |
C1 |
H3 |
110.549 |
|
C2 |
C1 |
Cl4 |
106.277 |
C2 |
C1 |
Cl5 |
113.644 |
|
H3 |
C1 |
Cl4 |
105.511 |
H3 |
C1 |
Cl5 |
107.978 |
|
Cl4 |
C1 |
Cl5 |
112.595 |
O6 |
C2 |
H7 |
122.726 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.294 |
|
|
|
2 |
C |
1.057 |
|
|
|
3 |
H |
-0.140 |
|
|
|
4 |
Cl |
0.016 |
|
|
|
5 |
Cl |
0.031 |
|
|
|
6 |
O |
-0.355 |
|
|
|
7 |
H |
-0.316 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.214 |
-0.586 |
2.021 |
2.429 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-48.069 |
-2.306 |
-1.430 |
y |
-2.306 |
-42.760 |
-1.821 |
z |
-1.430 |
-1.821 |
-40.997 |
|
Traceless |
| x | y | z |
x |
-6.190 |
-2.306 |
-1.430 |
y |
-2.306 |
1.773 |
-1.821 |
z |
-1.430 |
-1.821 |
4.418 |
|
Polar |
3z2-r2 | 8.835 |
x2-y2 | -5.309 |
xy | -2.306 |
xz | -1.430 |
yz | -1.821 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
10.594 |
-0.511 |
0.273 |
y |
-0.511 |
9.459 |
-0.265 |
z |
0.273 |
-0.265 |
6.931 |
<r2> (average value of r
2) Å
2
<r2> |
191.948 |
(<r2>)1/2 |
13.855 |