Vibrational Frequencies calculated at B3PW91/cc-pVTZ
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' |
3865 |
3717 |
42.43 |
|
|
|
2 |
A' |
3096 |
2977 |
15.25 |
|
|
|
3 |
A' |
3004 |
2888 |
37.01 |
|
|
|
4 |
A' |
1521 |
1463 |
2.55 |
|
|
|
5 |
A' |
1487 |
1430 |
4.03 |
|
|
|
6 |
A' |
1448 |
1392 |
2.11 |
|
|
|
7 |
A' |
1294 |
1244 |
1.43 |
|
|
|
8 |
A' |
1229 |
1182 |
43.99 |
|
|
|
9 |
A' |
1080 |
1038 |
92.50 |
|
|
|
10 |
A' |
1027 |
988 |
16.44 |
|
|
|
11 |
A' |
778 |
748 |
63.58 |
|
|
|
12 |
A' |
389 |
374 |
2.18 |
|
|
|
13 |
A' |
244 |
235 |
8.86 |
|
|
|
14 |
A" |
3158 |
3037 |
6.67 |
|
|
|
15 |
A" |
3042 |
2925 |
32.80 |
|
|
|
16 |
A" |
1299 |
1250 |
0.05 |
|
|
|
17 |
A" |
1203 |
1157 |
0.52 |
|
|
|
18 |
A" |
1056 |
1016 |
2.22 |
|
|
|
19 |
A" |
798 |
767 |
0.24 |
|
|
|
20 |
A" |
209 |
201 |
110.38 |
|
|
|
21 |
A" |
120 |
116 |
16.26 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15672.5 cm
-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 15070.6 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 B3PW91/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.037 |
|
|
|
2 |
C |
-0.100 |
|
|
|
3 |
Cl |
-0.178 |
|
|
|
4 |
O |
-0.331 |
|
|
|
5 |
H |
0.066 |
|
|
|
6 |
H |
0.066 |
|
|
|
7 |
H |
0.121 |
|
|
|
8 |
H |
0.121 |
|
|
|
9 |
H |
0.198 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.758 |
-0.965 |
0.000 |
2.006 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-32.126 |
-4.132 |
0.000 |
y |
-4.132 |
-29.771 |
0.000 |
z |
0.000 |
0.000 |
-31.302 |
|
Traceless |
| x | y | z |
x |
-1.590 |
-4.132 |
0.000 |
y |
-4.132 |
1.942 |
0.000 |
z |
0.000 |
0.000 |
-0.353 |
|
Polar |
3z2-r2 | -0.706 |
x2-y2 | -2.355 |
xy | -4.132 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.776 |
0.104 |
0.000 |
y |
0.104 |
5.490 |
0.000 |
z |
0.000 |
0.000 |
4.837 |
<r2> (average value of r
2) Å
2
<r2> |
137.684 |
(<r2>)1/2 |
11.734 |