Vibrational Frequencies calculated at B3LYP/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' |
3111 |
3003 |
4.43 |
99.01 |
0.06 |
0.11 |
2 |
A' |
1464 |
1413 |
5.88 |
6.61 |
0.72 |
0.84 |
3 |
A' |
1323 |
1277 |
13.60 |
3.40 |
0.52 |
0.69 |
4 |
A' |
1054 |
1018 |
15.23 |
4.79 |
0.16 |
0.27 |
5 |
A' |
787 |
760 |
33.97 |
27.02 |
0.45 |
0.62 |
6 |
A' |
715 |
690 |
158.97 |
0.42 |
0.17 |
0.30 |
7 |
A' |
539 |
520 |
25.13 |
9.50 |
0.12 |
0.22 |
8 |
A' |
371 |
358 |
2.68 |
12.46 |
0.17 |
0.29 |
9 |
A' |
303 |
292 |
1.15 |
5.40 |
0.75 |
0.86 |
10 |
A' |
237 |
229 |
0.02 |
3.58 |
0.70 |
0.82 |
11 |
A' |
151 |
145 |
0.76 |
0.73 |
0.64 |
0.78 |
12 |
A" |
3178 |
3068 |
0.12 |
56.31 |
0.75 |
0.86 |
13 |
A" |
1234 |
1191 |
12.75 |
4.19 |
0.75 |
0.86 |
14 |
A" |
971 |
937 |
51.71 |
0.64 |
0.75 |
0.86 |
15 |
A" |
686 |
662 |
116.59 |
7.59 |
0.75 |
0.86 |
16 |
A" |
334 |
322 |
1.86 |
3.20 |
0.75 |
0.86 |
17 |
A" |
239 |
231 |
0.64 |
2.30 |
0.75 |
0.86 |
18 |
A" |
108 |
104 |
1.21 |
1.49 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8401.2 cm
-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 8110.5 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.
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.039 |
|
|
|
2 |
C |
-0.245 |
|
|
|
3 |
Cl |
-0.077 |
|
|
|
4 |
Cl |
-0.018 |
|
|
|
5 |
Cl |
0.005 |
|
|
|
6 |
Cl |
0.005 |
|
|
|
7 |
H |
0.185 |
|
|
|
8 |
H |
0.185 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.761 |
1.315 |
0.000 |
1.519 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-63.769 |
-2.966 |
0.000 |
y |
-2.966 |
-62.626 |
0.000 |
z |
0.000 |
0.000 |
-62.016 |
|
Traceless |
| x | y | z |
x |
-1.448 |
-2.966 |
0.000 |
y |
-2.966 |
0.266 |
0.000 |
z |
0.000 |
0.000 |
1.181 |
|
Polar |
3z2-r2 | 2.363 |
x2-y2 | -1.143 |
xy | -2.966 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
9.196 |
1.295 |
0.000 |
y |
1.295 |
11.148 |
0.000 |
z |
0.000 |
0.000 |
9.635 |
<r2> (average value of r
2) Å
2
<r2> |
348.714 |
(<r2>)1/2 |
18.674 |