Vibrational Frequencies calculated at mPW1PW91/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' |
3309 |
3174 |
0.08 |
|
|
|
2 |
A' |
3295 |
3161 |
0.76 |
|
|
|
3 |
A' |
3274 |
3140 |
1.74 |
|
|
|
4 |
A' |
1625 |
1558 |
22.28 |
|
|
|
5 |
A' |
1533 |
1470 |
61.27 |
|
|
|
6 |
A' |
1422 |
1364 |
15.19 |
|
|
|
7 |
A' |
1257 |
1206 |
15.68 |
|
|
|
8 |
A' |
1225 |
1175 |
43.97 |
|
|
|
9 |
A' |
1166 |
1118 |
6.21 |
|
|
|
10 |
A' |
1104 |
1059 |
14.13 |
|
|
|
11 |
A' |
1034 |
992 |
24.98 |
|
|
|
12 |
A' |
945 |
907 |
28.15 |
|
|
|
13 |
A' |
903 |
866 |
1.81 |
|
|
|
14 |
A' |
504 |
483 |
4.89 |
|
|
|
15 |
A' |
316 |
303 |
0.46 |
|
|
|
16 |
A" |
895 |
859 |
0.10 |
|
|
|
17 |
A" |
824 |
790 |
20.30 |
|
|
|
18 |
A" |
749 |
718 |
59.94 |
|
|
|
19 |
A" |
648 |
622 |
3.36 |
|
|
|
20 |
A" |
621 |
596 |
7.03 |
|
|
|
21 |
A" |
231 |
222 |
1.92 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 13439.6 cm
-1
Scaled (by 0.9592) Zero Point Vibrational Energy (zpe) 12891.3 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 mPW1PW91/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.138 |
|
|
|
2 |
C |
-0.145 |
|
|
|
3 |
C |
-0.146 |
|
|
|
4 |
C |
-0.010 |
|
|
|
5 |
O |
-0.123 |
|
|
|
6 |
Cl |
-0.076 |
|
|
|
7 |
H |
0.124 |
|
|
|
8 |
H |
0.114 |
|
|
|
9 |
H |
0.124 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.131 |
-1.145 |
0.000 |
1.609 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-38.418 |
-0.010 |
0.000 |
y |
-0.010 |
-36.089 |
0.000 |
z |
0.000 |
0.000 |
-42.889 |
|
Traceless |
| x | y | z |
x |
1.071 |
-0.010 |
0.000 |
y |
-0.010 |
4.564 |
0.000 |
z |
0.000 |
0.000 |
-5.636 |
|
Polar |
3z2-r2 | -11.272 |
x2-y2 | -2.329 |
xy | -0.010 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.709 |
-1.201 |
0.000 |
y |
-1.201 |
11.129 |
0.000 |
z |
0.000 |
0.000 |
4.841 |
<r2> (average value of r
2) Å
2
<r2> |
177.770 |
(<r2>)1/2 |
13.333 |