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S1C2
Vibrational Frequencies calculated at PBEPBE/aug-cc-pVDZ
Geometric Data calculated at PBEPBE/aug-cc-pVDZ
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at PBEPBE/aug-cc-pVDZ
| hartrees |
Energy at 0K | -1072.503212 |
Energy at 298.15K | |
HF Energy | -1072.503212 |
Nuclear repulsion energy | 263.615274 |
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/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 |
3028 |
3010 |
4.34 |
94.00 |
0.15 |
0.25 |
2 |
A |
2852 |
2834 |
56.30 |
164.91 |
0.29 |
0.45 |
3 |
A |
1764 |
1753 |
141.80 |
26.27 |
0.39 |
0.56 |
4 |
A |
1327 |
1319 |
9.30 |
2.94 |
0.42 |
0.59 |
5 |
A |
1191 |
1184 |
12.41 |
2.45 |
0.73 |
0.85 |
6 |
A |
1137 |
1130 |
7.76 |
5.07 |
0.68 |
0.81 |
7 |
A |
981 |
975 |
15.67 |
1.56 |
0.41 |
0.58 |
8 |
A |
891 |
886 |
6.52 |
4.11 |
0.45 |
0.62 |
9 |
A |
759 |
754 |
77.54 |
5.34 |
0.66 |
0.79 |
10 |
A |
620 |
616 |
36.33 |
14.29 |
0.07 |
0.13 |
11 |
A |
589 |
585 |
39.72 |
7.90 |
0.39 |
0.56 |
12 |
A |
322 |
320 |
2.52 |
3.78 |
0.12 |
0.21 |
13 |
A |
263 |
261 |
3.34 |
4.13 |
0.61 |
0.76 |
14 |
A |
206 |
205 |
2.25 |
1.26 |
0.64 |
0.78 |
15 |
A |
84 |
83 |
8.46 |
1.58 |
0.70 |
0.82 |
Unscaled Zero Point Vibrational Energy (zpe) 8006.7 cm
-1
Scaled (by 0.9939) Zero Point Vibrational Energy (zpe) 7957.8 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/aug-cc-pVDZ
Point Group is C1
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.091 |
-0.010 |
0.532 |
C2 |
-0.681 |
-1.303 |
0.221 |
H3 |
0.238 |
0.093 |
1.623 |
Cl4 |
1.748 |
-0.228 |
-0.175 |
Cl5 |
-0.721 |
1.452 |
-0.060 |
O6 |
-1.752 |
-1.351 |
-0.341 |
H7 |
-0.137 |
-2.219 |
0.578 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
H3 |
Cl4 |
Cl5 |
O6 |
H7 |
C1 | | 1.5372 | 1.1058 | 1.8143 | 1.7743 | 2.4408 | 2.2207 |
C2 | 1.5372 | | 2.1812 | 2.6851 | 2.7692 | 1.2109 | 1.1236 | H3 | 1.1058 | 2.1812 | | 2.3701 | 2.3659 | 3.1469 | 2.5646 | Cl4 | 1.8143 | 2.6851 | 2.3701 | | 2.9884 | 3.6793 | 2.8430 | Cl5 | 1.7743 | 2.7692 | 2.3659 | 2.9884 | | 2.9997 | 3.7712 | O6 | 2.4408 | 1.2109 | 3.1469 | 3.6793 | 2.9997 | | 2.0511 | H7 | 2.2207 | 1.1236 | 2.5646 | 2.8430 | 3.7712 | 2.0511 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
O6 |
124.870 |
|
C1 |
C2 |
H7 |
112.219 |
C2 |
C1 |
H3 |
110.170 |
|
C2 |
C1 |
Cl4 |
106.186 |
C2 |
C1 |
Cl5 |
113.299 |
|
H3 |
C1 |
Cl4 |
105.953 |
H3 |
C1 |
Cl5 |
108.222 |
|
Cl4 |
C1 |
Cl5 |
112.763 |
O6 |
C2 |
H7 |
122.911 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.554 |
|
|
|
2 |
C |
1.033 |
|
|
|
3 |
H |
0.029 |
|
|
|
4 |
Cl |
0.041 |
|
|
|
5 |
Cl |
0.041 |
|
|
|
6 |
O |
-0.396 |
|
|
|
7 |
H |
-0.194 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.246 |
-0.582 |
1.946 |
2.383 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-47.582 |
-2.244 |
-1.360 |
y |
-2.244 |
-42.299 |
-1.711 |
z |
-1.360 |
-1.711 |
-40.715 |
|
Traceless |
| x | y | z |
x |
-6.075 |
-2.244 |
-1.360 |
y |
-2.244 |
1.850 |
-1.711 |
z |
-1.360 |
-1.711 |
4.225 |
|
Polar |
3z2-r2 | 8.450 |
x2-y2 | -5.283 |
xy | -2.244 |
xz | -1.360 |
yz | -1.711 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
10.344 |
-0.492 |
0.272 |
y |
-0.492 |
9.289 |
-0.252 |
z |
0.272 |
-0.252 |
6.831 |
<r2> (average value of r
2) Å
2
<r2> |
188.331 |
(<r2>)1/2 |
13.723 |