Vibrational Frequencies calculated at PBEPBE/6-311G**
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' |
3047 |
3019 |
23.20 |
|
|
|
2 |
A' |
3017 |
2990 |
13.84 |
|
|
|
3 |
A' |
2974 |
2947 |
15.10 |
|
|
|
4 |
A' |
1452 |
1439 |
3.46 |
|
|
|
5 |
A' |
1439 |
1426 |
0.93 |
|
|
|
6 |
A' |
1364 |
1351 |
7.93 |
|
|
|
7 |
A' |
1278 |
1266 |
38.13 |
|
|
|
8 |
A' |
1064 |
1054 |
0.68 |
|
|
|
9 |
A' |
959 |
950 |
24.92 |
|
|
|
10 |
A' |
645 |
639 |
29.82 |
|
|
|
11 |
A' |
322 |
319 |
3.25 |
|
|
|
12 |
A" |
3083 |
3055 |
21.66 |
|
|
|
13 |
A" |
3056 |
3028 |
1.68 |
|
|
|
14 |
A" |
1434 |
1421 |
9.18 |
|
|
|
15 |
A" |
1236 |
1225 |
1.54 |
|
|
|
16 |
A" |
1046 |
1036 |
0.10 |
|
|
|
17 |
A" |
768 |
761 |
5.15 |
|
|
|
18 |
A" |
260 |
258 |
0.02 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14220.3 cm
-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 14090.9 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/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.329 |
|
|
|
2 |
C |
-0.349 |
|
|
|
3 |
H |
0.131 |
|
|
|
4 |
H |
0.147 |
|
|
|
5 |
H |
0.147 |
|
|
|
6 |
Cl |
-0.112 |
|
|
|
7 |
H |
0.183 |
|
|
|
8 |
H |
0.183 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.221 |
1.905 |
0.000 |
2.263 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-27.264 |
-0.291 |
0.000 |
y |
-0.291 |
-26.130 |
0.000 |
z |
0.000 |
0.000 |
-26.673 |
|
Traceless |
| x | y | z |
x |
-0.862 |
-0.291 |
0.000 |
y |
-0.291 |
0.838 |
0.000 |
z |
0.000 |
0.000 |
0.023 |
|
Polar |
3z2-r2 | 0.047 |
x2-y2 | -1.133 |
xy | -0.291 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.536 |
1.164 |
0.000 |
y |
1.164 |
5.894 |
0.000 |
z |
0.000 |
0.000 |
4.093 |
<r2> (average value of r
2) Å
2
<r2> |
80.428 |
(<r2>)1/2 |
8.968 |