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' |
3248 |
3087 |
9.75 |
|
|
|
2 |
A' |
3211 |
3052 |
7.46 |
|
|
|
3 |
A' |
3158 |
3001 |
13.33 |
|
|
|
4 |
A' |
3063 |
2911 |
23.67 |
|
|
|
5 |
A' |
1744 |
1657 |
16.54 |
|
|
|
6 |
A' |
1514 |
1439 |
11.07 |
|
|
|
7 |
A' |
1439 |
1367 |
1.92 |
|
|
|
8 |
A' |
1335 |
1269 |
4.37 |
|
|
|
9 |
A' |
1290 |
1226 |
14.53 |
|
|
|
10 |
A' |
1137 |
1081 |
0.77 |
|
|
|
11 |
A' |
985 |
936 |
38.99 |
|
|
|
12 |
A' |
827 |
786 |
36.33 |
|
|
|
13 |
A' |
431 |
409 |
4.72 |
|
|
|
14 |
A' |
259 |
246 |
0.70 |
|
|
|
15 |
A" |
3126 |
2971 |
15.03 |
|
|
|
16 |
A" |
1504 |
1429 |
8.67 |
|
|
|
17 |
A" |
1074 |
1020 |
0.03 |
|
|
|
18 |
A" |
974 |
926 |
51.71 |
|
|
|
19 |
A" |
782 |
743 |
0.69 |
|
|
|
20 |
A" |
239 |
227 |
0.21 |
|
|
|
21 |
A" |
204 |
194 |
1.04 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15771.9 cm
-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 14988.0 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 |
-0.312 |
|
|
|
2 |
C |
-0.078 |
|
|
|
3 |
C |
-0.570 |
|
|
|
4 |
Cl |
-0.016 |
|
|
|
5 |
H |
0.212 |
|
|
|
6 |
H |
0.189 |
|
|
|
7 |
H |
0.187 |
|
|
|
8 |
H |
0.194 |
|
|
|
9 |
H |
0.194 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.058 |
0.012 |
0.000 |
2.058 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-30.704 |
-0.114 |
0.000 |
y |
-0.114 |
-29.269 |
0.000 |
z |
0.000 |
0.000 |
-32.872 |
|
Traceless |
| x | y | z |
x |
0.366 |
-0.114 |
0.000 |
y |
-0.114 |
2.519 |
0.000 |
z |
0.000 |
0.000 |
-2.886 |
|
Polar |
3z2-r2 | -5.771 |
x2-y2 | -1.435 |
xy | -0.114 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
9.374 |
-0.941 |
0.000 |
y |
-0.941 |
5.594 |
0.000 |
z |
0.000 |
0.000 |
3.525 |
<r2> (average value of r
2) Å
2
<r2> |
143.035 |
(<r2>)1/2 |
11.960 |