Vibrational Frequencies calculated at B3LYP/6-31G*
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' |
3149 |
3024 |
30.05 |
56.08 |
0.51 |
0.68 |
2 |
A' |
3126 |
3002 |
37.86 |
89.33 |
0.75 |
0.85 |
3 |
A' |
3103 |
2980 |
1.53 |
140.83 |
0.46 |
0.63 |
4 |
A' |
3055 |
2934 |
22.94 |
225.36 |
0.03 |
0.06 |
5 |
A' |
1536 |
1475 |
6.63 |
3.06 |
0.71 |
0.83 |
6 |
A' |
1522 |
1462 |
6.63 |
25.83 |
0.75 |
0.85 |
7 |
A' |
1448 |
1391 |
4.26 |
3.68 |
0.52 |
0.69 |
8 |
A' |
1306 |
1254 |
41.09 |
8.26 |
0.73 |
0.85 |
9 |
A' |
1199 |
1152 |
17.24 |
1.32 |
0.72 |
0.84 |
10 |
A' |
1094 |
1051 |
15.37 |
5.82 |
0.53 |
0.69 |
11 |
A' |
895 |
859 |
11.21 |
8.16 |
0.66 |
0.79 |
12 |
A' |
609 |
585 |
35.29 |
17.41 |
0.29 |
0.45 |
13 |
A' |
422 |
405 |
2.77 |
1.60 |
0.18 |
0.31 |
14 |
A' |
337 |
324 |
2.36 |
1.36 |
0.55 |
0.71 |
15 |
A' |
272 |
261 |
0.19 |
0.05 |
0.66 |
0.80 |
16 |
A" |
3144 |
3020 |
13.63 |
42.34 |
0.75 |
0.86 |
17 |
A" |
3118 |
2994 |
3.49 |
13.81 |
0.75 |
0.86 |
18 |
A" |
3049 |
2928 |
11.24 |
3.14 |
0.75 |
0.86 |
19 |
A" |
1516 |
1456 |
0.58 |
24.31 |
0.75 |
0.86 |
20 |
A" |
1510 |
1450 |
1.76 |
8.72 |
0.75 |
0.86 |
21 |
A" |
1433 |
1376 |
8.52 |
5.95 |
0.75 |
0.86 |
22 |
A" |
1378 |
1323 |
2.71 |
3.45 |
0.75 |
0.86 |
23 |
A" |
1156 |
1110 |
3.18 |
4.44 |
0.75 |
0.86 |
24 |
A" |
961 |
923 |
0.29 |
2.28 |
0.75 |
0.86 |
25 |
A" |
953 |
915 |
1.20 |
0.55 |
0.75 |
0.86 |
26 |
A" |
321 |
309 |
1.99 |
1.50 |
0.75 |
0.86 |
27 |
A" |
245 |
235 |
0.06 |
0.08 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 20928.5 cm
-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 20097.7 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/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Cl |
-0.114 |
|
|
|
2 |
C |
-0.188 |
|
|
|
3 |
C |
-0.430 |
|
|
|
4 |
C |
-0.430 |
|
|
|
5 |
H |
0.186 |
|
|
|
6 |
H |
0.153 |
|
|
|
7 |
H |
0.153 |
|
|
|
8 |
H |
0.169 |
|
|
|
9 |
H |
0.169 |
|
|
|
10 |
H |
0.166 |
|
|
|
11 |
H |
0.166 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.817 |
-1.526 |
0.000 |
2.373 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-32.746 |
0.753 |
0.000 |
y |
0.753 |
-33.628 |
0.000 |
z |
0.000 |
0.000 |
-32.301 |
|
Traceless |
| x | y | z |
x |
0.218 |
0.753 |
0.000 |
y |
0.753 |
-1.104 |
0.000 |
z |
0.000 |
0.000 |
0.886 |
|
Polar |
3z2-r2 | 1.772 |
x2-y2 | 0.881 |
xy | 0.753 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.478 |
-1.246 |
0.000 |
y |
-1.246 |
6.454 |
0.000 |
z |
0.000 |
0.000 |
5.939 |
<r2> (average value of r
2) Å
2
<r2> |
121.207 |
(<r2>)1/2 |
11.009 |