Vibrational Frequencies calculated at mPW1PW91/3-21G*
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' |
3265 |
3100 |
5.70 |
|
|
|
2 |
A' |
3191 |
3030 |
5.89 |
|
|
|
3 |
A' |
3169 |
3010 |
1.99 |
|
|
|
4 |
A' |
3068 |
2914 |
11.95 |
|
|
|
5 |
A' |
1727 |
1640 |
15.65 |
|
|
|
6 |
A' |
1548 |
1470 |
6.96 |
|
|
|
7 |
A' |
1467 |
1393 |
12.73 |
|
|
|
8 |
A' |
1402 |
1332 |
28.25 |
|
|
|
9 |
A' |
1301 |
1235 |
0.87 |
|
|
|
10 |
A' |
1130 |
1073 |
0.42 |
|
|
|
11 |
A' |
954 |
906 |
24.82 |
|
|
|
12 |
A' |
758 |
720 |
47.67 |
|
|
|
13 |
A' |
580 |
550 |
2.03 |
|
|
|
14 |
A' |
239 |
227 |
0.97 |
|
|
|
15 |
A" |
3122 |
2965 |
11.26 |
|
|
|
16 |
A" |
1556 |
1477 |
13.16 |
|
|
|
17 |
A" |
1109 |
1053 |
0.08 |
|
|
|
18 |
A" |
994 |
944 |
1.31 |
|
|
|
19 |
A" |
738 |
701 |
73.17 |
|
|
|
20 |
A" |
412 |
391 |
3.09 |
|
|
|
21 |
A" |
115 |
109 |
0.20 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15922.3 cm
-1
Scaled (by 0.9496) Zero Point Vibrational Energy (zpe) 15119.8 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 mPW1PW91/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.357 |
|
|
|
2 |
C |
-0.192 |
|
|
|
3 |
C |
-0.683 |
|
|
|
4 |
Cl |
0.002 |
|
|
|
5 |
H |
0.265 |
|
|
|
6 |
H |
0.239 |
|
|
|
7 |
H |
0.251 |
|
|
|
8 |
H |
0.238 |
|
|
|
9 |
H |
0.238 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.795 |
0.473 |
0.000 |
1.857 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-30.209 |
0.125 |
0.000 |
y |
0.125 |
-28.728 |
0.000 |
z |
0.000 |
0.000 |
-33.431 |
|
Traceless |
| x | y | z |
x |
0.870 |
0.125 |
0.000 |
y |
0.125 |
3.092 |
0.000 |
z |
0.000 |
0.000 |
-3.963 |
|
Polar |
3z2-r2 | -7.925 |
x2-y2 | -1.481 |
xy | 0.125 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.383 |
0.235 |
0.000 |
y |
0.235 |
5.524 |
0.000 |
z |
0.000 |
0.000 |
3.088 |
<r2> (average value of r
2) Å
2
<r2> |
119.237 |
(<r2>)1/2 |
10.920 |