Vibrational Frequencies calculated at B3LYP/CEP-31G*
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' |
3256 |
3144 |
5.82 |
60.69 |
0.74 |
0.85 |
2 |
A' |
3252 |
3140 |
11.72 |
71.94 |
0.66 |
0.79 |
3 |
A' |
3170 |
3061 |
9.09 |
197.41 |
0.23 |
0.37 |
4 |
A' |
3166 |
3057 |
2.97 |
48.60 |
0.26 |
0.41 |
5 |
A' |
3154 |
3045 |
3.53 |
19.91 |
0.60 |
0.75 |
6 |
A' |
1705 |
1647 |
5.72 |
331.23 |
0.28 |
0.43 |
7 |
A' |
1648 |
1592 |
37.77 |
14.51 |
0.28 |
0.44 |
8 |
A' |
1448 |
1398 |
0.59 |
65.32 |
0.42 |
0.59 |
9 |
A' |
1403 |
1355 |
4.79 |
2.84 |
0.39 |
0.56 |
10 |
A' |
1314 |
1269 |
0.30 |
34.76 |
0.30 |
0.46 |
11 |
A' |
1237 |
1195 |
61.45 |
16.94 |
0.53 |
0.69 |
12 |
A' |
1018 |
983 |
9.81 |
3.88 |
0.65 |
0.79 |
13 |
A' |
901 |
870 |
8.39 |
0.46 |
0.62 |
0.76 |
14 |
A' |
621 |
600 |
28.85 |
14.24 |
0.16 |
0.27 |
15 |
A' |
513 |
496 |
1.77 |
8.95 |
0.60 |
0.75 |
16 |
A' |
377 |
364 |
1.41 |
6.48 |
0.75 |
0.86 |
17 |
A' |
239 |
231 |
0.17 |
4.23 |
0.70 |
0.83 |
18 |
A" |
1037 |
1002 |
37.68 |
5.11 |
0.75 |
0.86 |
19 |
A" |
950 |
918 |
67.05 |
13.12 |
0.75 |
0.86 |
20 |
A" |
911 |
880 |
81.26 |
13.21 |
0.75 |
0.86 |
21 |
A" |
767 |
741 |
1.01 |
4.18 |
0.75 |
0.86 |
22 |
A" |
666 |
643 |
0.08 |
1.00 |
0.75 |
0.86 |
23 |
A" |
422 |
408 |
10.81 |
1.60 |
0.75 |
0.86 |
24 |
A" |
169 |
163 |
0.41 |
1.27 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 16671.4 cm
-1
Scaled (by 0.9657) Zero Point Vibrational Energy (zpe) 16099.6 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/CEP-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.805 |
|
|
|
2 |
C |
0.343 |
|
|
|
3 |
C |
-0.026 |
|
|
|
4 |
C |
-0.719 |
|
|
|
5 |
Cl |
-0.079 |
|
|
|
6 |
H |
0.241 |
|
|
|
7 |
H |
0.257 |
|
|
|
8 |
H |
0.329 |
|
|
|
9 |
H |
0.204 |
|
|
|
10 |
H |
0.257 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.351 |
0.951 |
0.000 |
1.652 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-33.343 |
-0.534 |
0.000 |
y |
-0.534 |
-31.758 |
0.000 |
z |
0.000 |
0.000 |
-39.808 |
|
Traceless |
| x | y | z |
x |
2.441 |
-0.534 |
0.000 |
y |
-0.534 |
4.817 |
0.000 |
z |
0.000 |
0.000 |
-7.258 |
|
Polar |
3z2-r2 | -14.516 |
x2-y2 | -1.585 |
xy | -0.534 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
9.129 |
-1.735 |
0.000 |
y |
-1.735 |
12.485 |
0.000 |
z |
0.000 |
0.000 |
3.573 |
<r2> (average value of r
2) Å
2
<r2> |
114.645 |
(<r2>)1/2 |
10.707 |