Vibrational Frequencies calculated at B3LYP/6-311G*
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' |
3153 |
3047 |
7.56 |
|
|
|
2 |
A' |
3059 |
2956 |
0.96 |
|
|
|
3 |
A' |
1916 |
1852 |
339.03 |
|
|
|
4 |
A' |
1481 |
1431 |
14.73 |
|
|
|
5 |
A' |
1405 |
1358 |
26.75 |
|
|
|
6 |
A' |
1117 |
1080 |
142.40 |
|
|
|
7 |
A' |
956 |
924 |
79.76 |
|
|
|
8 |
A' |
590 |
571 |
141.13 |
|
|
|
9 |
A' |
419 |
405 |
34.55 |
|
|
|
10 |
A' |
339 |
327 |
1.77 |
|
|
|
11 |
A" |
3127 |
3022 |
1.33 |
|
|
|
12 |
A" |
1482 |
1432 |
13.76 |
|
|
|
13 |
A" |
1057 |
1021 |
4.57 |
|
|
|
14 |
A" |
517 |
499 |
1.74 |
|
|
|
15 |
A" |
142 |
137 |
0.18 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10380.5 cm
-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 10030.7 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/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.229 |
|
|
0.556 |
2 |
C |
-0.650 |
|
|
-0.304 |
3 |
O |
-0.212 |
|
|
-0.365 |
4 |
Cl |
-0.140 |
|
|
-0.238 |
5 |
H |
0.249 |
|
|
0.120 |
6 |
H |
0.261 |
|
|
0.115 |
7 |
H |
0.261 |
|
|
0.115 |
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.948 |
0.657 |
0.000 |
3.021 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
2.943 |
0.731 |
0.000 |
3.033 |
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-29.868 |
2.232 |
0.000 |
y |
2.232 |
-32.904 |
0.000 |
z |
0.000 |
0.000 |
-29.861 |
|
Traceless |
| x | y | z |
x |
1.514 |
2.232 |
0.000 |
y |
2.232 |
-3.039 |
0.000 |
z |
0.000 |
0.000 |
1.525 |
|
Polar |
3z2-r2 | 3.050 |
x2-y2 | 3.035 |
xy | 2.232 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.184 |
0.593 |
0.000 |
y |
0.593 |
7.315 |
0.000 |
z |
0.000 |
0.000 |
3.260 |
<r2> (average value of r
2) Å
2
<r2> |
103.292 |
(<r2>)1/2 |
10.163 |