Vibrational Frequencies calculated at PBEPBE/aug-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' |
3720 |
3697 |
32.87 |
|
|
|
2 |
A' |
3025 |
3007 |
14.61 |
|
|
|
3 |
A' |
2939 |
2921 |
37.37 |
|
|
|
4 |
A' |
1445 |
1437 |
2.39 |
|
|
|
5 |
A' |
1416 |
1407 |
3.91 |
|
|
|
6 |
A' |
1376 |
1367 |
2.25 |
|
|
|
7 |
A' |
1237 |
1230 |
4.44 |
|
|
|
8 |
A' |
1184 |
1176 |
28.14 |
|
|
|
9 |
A' |
1021 |
1015 |
96.02 |
|
|
|
10 |
A' |
1004 |
998 |
12.62 |
|
|
|
11 |
A' |
749 |
745 |
59.81 |
|
|
|
12 |
A' |
378 |
375 |
2.15 |
|
|
|
13 |
A' |
239 |
237 |
8.81 |
|
|
|
14 |
A" |
3095 |
3077 |
5.28 |
|
|
|
15 |
A" |
2986 |
2967 |
27.15 |
|
|
|
16 |
A" |
1241 |
1234 |
0.17 |
|
|
|
17 |
A" |
1146 |
1139 |
0.08 |
|
|
|
18 |
A" |
1007 |
1001 |
1.38 |
|
|
|
19 |
A" |
769 |
765 |
0.29 |
|
|
|
20 |
A" |
218 |
216 |
97.82 |
|
|
|
21 |
A" |
108 |
107 |
18.17 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15151.0 cm
-1
Scaled (by 0.9939) Zero Point Vibrational Energy (zpe) 15058.6 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 PBEPBE/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
1.044 |
|
|
|
2 |
C |
0.133 |
|
|
|
3 |
Cl |
-0.064 |
|
|
|
4 |
O |
-0.434 |
|
|
|
5 |
H |
-0.267 |
|
|
|
6 |
H |
-0.267 |
|
|
|
7 |
H |
-0.122 |
|
|
|
8 |
H |
-0.122 |
|
|
|
9 |
H |
0.100 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.654 |
-0.935 |
0.000 |
1.900 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-33.078 |
-4.213 |
0.000 |
y |
-4.213 |
-30.560 |
0.000 |
z |
0.000 |
0.000 |
-32.092 |
|
Traceless |
| x | y | z |
x |
-1.752 |
-4.213 |
0.000 |
y |
-4.213 |
2.025 |
0.000 |
z |
0.000 |
0.000 |
-0.273 |
|
Polar |
3z2-r2 | -0.547 |
x2-y2 | -2.518 |
xy | -4.213 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
9.027 |
0.086 |
0.000 |
y |
0.086 |
6.621 |
0.000 |
z |
0.000 |
0.000 |
6.056 |
<r2> (average value of r
2) Å
2
<r2> |
140.374 |
(<r2>)1/2 |
11.848 |