Vibrational Frequencies calculated at B3LYP/6-31+G**
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' |
3307 |
3189 |
0.21 |
|
|
|
2 |
A' |
3286 |
3168 |
0.49 |
|
|
|
3 |
A' |
3265 |
3148 |
2.12 |
|
|
|
4 |
A' |
1606 |
1549 |
17.35 |
|
|
|
5 |
A' |
1512 |
1458 |
69.93 |
|
|
|
6 |
A' |
1408 |
1357 |
15.14 |
|
|
|
7 |
A' |
1249 |
1204 |
9.66 |
|
|
|
8 |
A' |
1202 |
1159 |
51.28 |
|
|
|
9 |
A' |
1142 |
1101 |
10.27 |
|
|
|
10 |
A' |
1088 |
1049 |
17.35 |
|
|
|
11 |
A' |
1029 |
992 |
24.61 |
|
|
|
12 |
A' |
933 |
899 |
30.67 |
|
|
|
13 |
A' |
894 |
862 |
1.92 |
|
|
|
14 |
A' |
491 |
473 |
6.14 |
|
|
|
15 |
A' |
314 |
303 |
0.71 |
|
|
|
16 |
A" |
874 |
843 |
0.00 |
|
|
|
17 |
A" |
805 |
776 |
24.78 |
|
|
|
18 |
A" |
730 |
704 |
66.72 |
|
|
|
19 |
A" |
622 |
600 |
5.51 |
|
|
|
20 |
A" |
606 |
584 |
4.73 |
|
|
|
21 |
A" |
222 |
214 |
2.29 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 13291.8 cm
-1
Scaled (by 0.9642) Zero Point Vibrational Energy (zpe) 12816.0 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/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.280 |
|
|
|
2 |
C |
0.067 |
|
|
|
3 |
C |
-0.143 |
|
|
|
4 |
C |
-0.019 |
|
|
|
5 |
O |
-0.193 |
|
|
|
6 |
Cl |
0.127 |
|
|
|
7 |
H |
0.149 |
|
|
|
8 |
H |
0.143 |
|
|
|
9 |
H |
0.150 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.345 |
-1.174 |
0.000 |
1.785 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-39.301 |
-0.121 |
0.000 |
y |
-0.121 |
-36.761 |
0.000 |
z |
0.000 |
0.000 |
-43.822 |
|
Traceless |
| x | y | z |
x |
0.991 |
-0.121 |
0.000 |
y |
-0.121 |
4.800 |
0.000 |
z |
0.000 |
0.000 |
-5.792 |
|
Polar |
3z2-r2 | -11.583 |
x2-y2 | -2.539 |
xy | -0.121 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
9.125 |
-1.191 |
0.000 |
y |
-1.191 |
11.279 |
0.000 |
z |
0.000 |
0.000 |
5.487 |
<r2> (average value of r
2) Å
2
<r2> |
181.108 |
(<r2>)1/2 |
13.458 |