Vibrational Frequencies calculated at BLYP/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' |
3177 |
3169 |
2.05 |
73.11 |
0.72 |
0.84 |
2 |
A' |
3167 |
3159 |
5.21 |
72.29 |
0.66 |
0.80 |
3 |
A' |
3084 |
3077 |
3.66 |
211.65 |
0.13 |
0.22 |
4 |
A' |
3084 |
3076 |
2.05 |
71.77 |
0.21 |
0.34 |
5 |
A' |
3063 |
3055 |
5.85 |
50.96 |
0.48 |
0.65 |
6 |
A' |
1629 |
1625 |
4.38 |
261.75 |
0.25 |
0.40 |
7 |
A' |
1585 |
1581 |
44.36 |
27.11 |
0.25 |
0.41 |
8 |
A' |
1422 |
1419 |
0.95 |
63.88 |
0.36 |
0.53 |
9 |
A' |
1376 |
1372 |
3.73 |
6.21 |
0.34 |
0.50 |
10 |
A' |
1295 |
1292 |
0.06 |
41.49 |
0.29 |
0.45 |
11 |
A' |
1188 |
1185 |
53.79 |
12.23 |
0.45 |
0.62 |
12 |
A' |
1016 |
1014 |
7.39 |
5.06 |
0.55 |
0.71 |
13 |
A' |
871 |
869 |
11.88 |
0.97 |
0.72 |
0.84 |
14 |
A' |
593 |
592 |
27.35 |
17.53 |
0.13 |
0.23 |
15 |
A' |
505 |
504 |
6.15 |
6.13 |
0.71 |
0.83 |
16 |
A' |
382 |
381 |
1.15 |
5.28 |
0.75 |
0.86 |
17 |
A' |
237 |
236 |
0.14 |
3.62 |
0.68 |
0.81 |
18 |
A" |
973 |
971 |
18.63 |
1.30 |
0.75 |
0.86 |
19 |
A" |
914 |
912 |
37.75 |
3.63 |
0.75 |
0.86 |
20 |
A" |
859 |
857 |
45.08 |
2.91 |
0.75 |
0.86 |
21 |
A" |
732 |
730 |
0.61 |
7.34 |
0.75 |
0.86 |
22 |
A" |
641 |
640 |
0.00 |
0.47 |
0.75 |
0.86 |
23 |
A" |
407 |
406 |
9.46 |
0.64 |
0.75 |
0.86 |
24 |
A" |
151 |
151 |
0.31 |
0.98 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 16175.8 cm
-1
Scaled (by 0.9975) Zero Point Vibrational Energy (zpe) 16135.4 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 BLYP/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.201 |
|
|
|
2 |
C |
-0.047 |
|
|
|
3 |
C |
-0.045 |
|
|
|
4 |
C |
-0.235 |
|
|
|
5 |
Cl |
-0.088 |
|
|
|
6 |
H |
0.122 |
|
|
|
7 |
H |
0.129 |
|
|
|
8 |
H |
0.123 |
|
|
|
9 |
H |
0.114 |
|
|
|
10 |
H |
0.126 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.250 |
0.959 |
0.000 |
1.575 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-35.285 |
-0.634 |
0.000 |
y |
-0.634 |
-33.795 |
0.000 |
z |
0.000 |
0.000 |
-40.814 |
|
Traceless |
| x | y | z |
x |
2.020 |
-0.634 |
0.000 |
y |
-0.634 |
4.254 |
0.000 |
z |
0.000 |
0.000 |
-6.273 |
|
Polar |
3z2-r2 | -12.547 |
x2-y2 | -1.489 |
xy | -0.634 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
10.269 |
-1.754 |
0.000 |
y |
-1.754 |
12.911 |
0.000 |
z |
0.000 |
0.000 |
5.048 |
<r2> (average value of r
2) Å
2
<r2> |
156.830 |
(<r2>)1/2 |
12.523 |