Vibrational Frequencies calculated at PBE1PBE/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 |
3134 |
3.45 |
|
|
|
2 |
A |
3145 |
3019 |
6.64 |
|
|
|
3 |
A |
3090 |
2966 |
9.58 |
|
|
|
4 |
A |
3021 |
2900 |
11.49 |
|
|
|
5 |
A |
1545 |
1483 |
5.72 |
|
|
|
6 |
A |
1528 |
1467 |
13.46 |
|
|
|
7 |
A |
1461 |
1403 |
13.44 |
|
|
|
8 |
A |
1325 |
1272 |
35.69 |
|
|
|
9 |
A |
1129 |
1084 |
3.79 |
|
|
|
10 |
A |
1072 |
1029 |
28.31 |
|
|
|
11 |
A |
1041 |
999 |
3.61 |
|
|
|
12 |
A |
730 |
701 |
28.72 |
|
|
|
13 |
A |
364 |
349 |
5.94 |
|
|
|
14 |
A |
277 |
266 |
44.26 |
|
|
|
15 |
A |
123 |
118 |
5.59 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11558.7 cm
-1
Scaled (by 0.9598) Zero Point Vibrational Energy (zpe) 11094.1 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/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.326 |
|
|
|
2 |
C |
-0.682 |
|
|
|
3 |
Cl |
0.014 |
|
|
|
4 |
H |
0.259 |
|
|
|
5 |
H |
0.250 |
|
|
|
6 |
H |
0.241 |
|
|
|
7 |
H |
0.245 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.598 |
0.374 |
0.210 |
1.654 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.667 |
0.243 |
0.057 |
y |
0.243 |
-24.501 |
0.310 |
z |
0.057 |
0.310 |
-26.751 |
|
Traceless |
| x | y | z |
x |
0.959 |
0.243 |
0.057 |
y |
0.243 |
1.207 |
0.310 |
z |
0.057 |
0.310 |
-2.167 |
|
Polar |
3z2-r2 | -4.334 |
x2-y2 | -0.165 |
xy | 0.243 |
xz | 0.057 |
yz | 0.310 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.763 |
0.432 |
0.005 |
y |
0.432 |
3.885 |
0.010 |
z |
0.005 |
0.010 |
2.775 |
<r2> (average value of r
2) Å
2
<r2> |
75.818 |
(<r2>)1/2 |
8.707 |