Vibrational Frequencies calculated at PBE1PBE/6-31G
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' |
3719 |
3555 |
12.64 |
|
|
|
2 |
A' |
3167 |
3027 |
8.65 |
|
|
|
3 |
A' |
3054 |
2919 |
29.64 |
|
|
|
4 |
A' |
1571 |
1501 |
2.67 |
|
|
|
5 |
A' |
1531 |
1464 |
6.91 |
|
|
|
6 |
A' |
1472 |
1407 |
0.97 |
|
|
|
7 |
A' |
1321 |
1263 |
0.90 |
|
|
|
8 |
A' |
1254 |
1199 |
40.13 |
|
|
|
9 |
A' |
1059 |
1012 |
7.24 |
|
|
|
10 |
A' |
1043 |
997 |
95.10 |
|
|
|
11 |
A' |
738 |
705 |
83.90 |
|
|
|
12 |
A' |
381 |
364 |
2.40 |
|
|
|
13 |
A' |
244 |
234 |
14.18 |
|
|
|
14 |
A" |
3249 |
3106 |
4.90 |
|
|
|
15 |
A" |
3106 |
2969 |
41.21 |
|
|
|
16 |
A" |
1330 |
1271 |
0.24 |
|
|
|
17 |
A" |
1213 |
1160 |
0.75 |
|
|
|
18 |
A" |
1071 |
1024 |
2.32 |
|
|
|
19 |
A" |
830 |
794 |
0.72 |
|
|
|
20 |
A" |
233 |
223 |
185.52 |
|
|
|
21 |
A" |
120 |
114 |
21.17 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15853.0 cm
-1
Scaled (by 0.9559) Zero Point Vibrational Energy (zpe) 15153.9 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 PBE1PBE/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.065 |
|
|
|
2 |
C |
-0.489 |
|
|
|
3 |
Cl |
-0.043 |
|
|
|
4 |
O |
-0.635 |
|
|
|
5 |
H |
0.181 |
|
|
|
6 |
H |
0.181 |
|
|
|
7 |
H |
0.242 |
|
|
|
8 |
H |
0.242 |
|
|
|
9 |
H |
0.386 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.249 |
-1.127 |
0.000 |
2.515 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-32.524 |
-5.345 |
0.000 |
y |
-5.345 |
-30.256 |
0.000 |
z |
0.000 |
0.000 |
-31.368 |
|
Traceless |
| x | y | z |
x |
-1.712 |
-5.345 |
0.000 |
y |
-5.345 |
1.690 |
0.000 |
z |
0.000 |
0.000 |
0.022 |
|
Polar |
3z2-r2 | 0.044 |
x2-y2 | -2.267 |
xy | -5.345 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.929 |
0.466 |
0.000 |
y |
0.466 |
4.213 |
0.000 |
z |
0.000 |
0.000 |
3.577 |
<r2> (average value of r
2) Å
2
<r2> |
141.861 |
(<r2>)1/2 |
11.911 |