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' |
3087 |
2980 |
8.56 |
|
|
|
2 |
A' |
2342 |
2261 |
99.75 |
|
|
|
3 |
A' |
1476 |
1425 |
2.50 |
|
|
|
4 |
A' |
1290 |
1245 |
59.47 |
|
|
|
5 |
A' |
1114 |
1076 |
0.33 |
|
|
|
6 |
A' |
681 |
658 |
76.84 |
|
|
|
7 |
A' |
617 |
596 |
36.39 |
|
|
|
8 |
A' |
420 |
406 |
1.69 |
|
|
|
9 |
A' |
281 |
272 |
1.31 |
|
|
|
10 |
A' |
91 |
88 |
1.23 |
|
|
|
11 |
A" |
3137 |
3028 |
0.31 |
|
|
|
12 |
A" |
1188 |
1147 |
0.54 |
|
|
|
13 |
A" |
912 |
881 |
0.30 |
|
|
|
14 |
A" |
331 |
319 |
0.14 |
|
|
|
15 |
A" |
178 |
171 |
8.88 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8572.2 cm
-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 8275.6 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/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.228 |
|
|
|
2 |
C |
0.260 |
|
|
|
3 |
C |
-0.299 |
|
|
|
4 |
Cl |
0.030 |
|
|
|
5 |
Cl |
-0.120 |
|
|
|
6 |
H |
0.178 |
|
|
|
7 |
H |
0.178 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.751 |
1.666 |
0.000 |
1.827 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-41.938 |
-4.003 |
0.000 |
y |
-4.003 |
-41.005 |
0.000 |
z |
0.000 |
0.000 |
-42.517 |
|
Traceless |
| x | y | z |
x |
-0.177 |
-4.003 |
0.000 |
y |
-4.003 |
1.223 |
0.000 |
z |
0.000 |
0.000 |
-1.045 |
|
Polar |
3z2-r2 | -2.091 |
x2-y2 | -0.933 |
xy | -4.003 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
13.687 |
-0.230 |
0.000 |
y |
-0.230 |
6.178 |
0.000 |
z |
0.000 |
0.000 |
4.779 |
<r2> (average value of r
2) Å
2
<r2> |
306.504 |
(<r2>)1/2 |
17.507 |