Vibrational Frequencies calculated at B1B95/cc-pVDZ
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' |
3125 |
3004 |
4.82 |
101.24 |
0.06 |
0.11 |
2 |
A' |
1429 |
1373 |
6.64 |
7.15 |
0.75 |
0.86 |
3 |
A' |
1286 |
1236 |
9.83 |
3.42 |
0.70 |
0.82 |
4 |
A' |
1093 |
1050 |
16.48 |
2.33 |
0.17 |
0.30 |
5 |
A' |
824 |
792 |
36.15 |
17.52 |
0.44 |
0.61 |
6 |
A' |
768 |
738 |
157.25 |
0.45 |
0.03 |
0.07 |
7 |
A' |
560 |
538 |
22.65 |
9.37 |
0.08 |
0.15 |
8 |
A' |
386 |
371 |
2.34 |
9.68 |
0.17 |
0.30 |
9 |
A' |
310 |
298 |
1.16 |
4.24 |
0.75 |
0.86 |
10 |
A' |
240 |
231 |
0.06 |
3.64 |
0.71 |
0.83 |
11 |
A' |
149 |
143 |
0.66 |
0.67 |
0.66 |
0.79 |
12 |
A" |
3203 |
3079 |
0.18 |
61.24 |
0.75 |
0.86 |
13 |
A" |
1207 |
1160 |
14.18 |
3.88 |
0.75 |
0.86 |
14 |
A" |
961 |
924 |
60.32 |
2.19 |
0.75 |
0.86 |
15 |
A" |
724 |
696 |
106.35 |
4.43 |
0.75 |
0.86 |
16 |
A" |
335 |
322 |
1.05 |
3.18 |
0.75 |
0.86 |
17 |
A" |
245 |
235 |
0.76 |
2.33 |
0.75 |
0.86 |
18 |
A" |
110 |
105 |
1.06 |
1.41 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8476.4 cm
-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 8147.5 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 B1B95/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.334 |
|
|
|
2 |
C |
0.048 |
|
|
|
3 |
Cl |
-0.070 |
|
|
|
4 |
Cl |
0.033 |
|
|
|
5 |
Cl |
0.050 |
|
|
|
6 |
Cl |
0.050 |
|
|
|
7 |
H |
0.112 |
|
|
|
8 |
H |
0.112 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.778 |
1.258 |
0.000 |
1.479 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-62.366 |
-2.675 |
0.000 |
y |
-2.675 |
-61.320 |
0.000 |
z |
0.000 |
0.000 |
-60.837 |
|
Traceless |
| x | y | z |
x |
-1.288 |
-2.675 |
0.000 |
y |
-2.675 |
0.282 |
0.000 |
z |
0.000 |
0.000 |
1.006 |
|
Polar |
3z2-r2 | 2.012 |
x2-y2 | -1.046 |
xy | -2.675 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.071 |
1.173 |
0.000 |
y |
1.173 |
10.059 |
0.000 |
z |
0.000 |
0.000 |
8.553 |
<r2> (average value of r
2) Å
2
<r2> |
339.385 |
(<r2>)1/2 |
18.422 |