Vibrational Frequencies calculated at B3PW91/6-311G*
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 |
3232 |
3111 |
14.84 |
|
|
|
2 |
A |
3170 |
3052 |
10.06 |
|
|
|
3 |
A |
3152 |
3035 |
3.89 |
|
|
|
4 |
A |
3142 |
3025 |
7.92 |
|
|
|
5 |
A |
3092 |
2977 |
18.98 |
|
|
|
6 |
A |
1721 |
1657 |
1.34 |
|
|
|
7 |
A |
1493 |
1438 |
7.43 |
|
|
|
8 |
A |
1454 |
1399 |
9.55 |
|
|
|
9 |
A |
1333 |
1283 |
5.37 |
|
|
|
10 |
A |
1302 |
1254 |
33.79 |
|
|
|
11 |
A |
1242 |
1195 |
1.45 |
|
|
|
12 |
A |
1132 |
1090 |
2.31 |
|
|
|
13 |
A |
1027 |
988 |
16.91 |
|
|
|
14 |
A |
960 |
924 |
7.12 |
|
|
|
15 |
A |
954 |
918 |
47.70 |
|
|
|
16 |
A |
912 |
878 |
8.20 |
|
|
|
17 |
A |
750 |
722 |
66.06 |
|
|
|
18 |
A |
603 |
580 |
10.71 |
|
|
|
19 |
A |
405 |
390 |
0.93 |
|
|
|
20 |
A |
283 |
272 |
6.47 |
|
|
|
21 |
A |
109 |
104 |
0.33 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15732.9 cm
-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 15146.1 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 B3PW91/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.430 |
|
|
|
2 |
C |
-0.148 |
|
|
|
3 |
C |
-0.560 |
|
|
|
4 |
Cl |
-0.091 |
|
|
|
5 |
H |
0.221 |
|
|
|
6 |
H |
0.229 |
|
|
|
7 |
H |
0.225 |
|
|
|
8 |
H |
0.280 |
|
|
|
9 |
H |
0.274 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.007 |
1.025 |
0.306 |
2.274 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-32.785 |
-1.172 |
-0.895 |
y |
-1.172 |
-31.433 |
-1.075 |
z |
-0.895 |
-1.075 |
-30.978 |
|
Traceless |
| x | y | z |
x |
-1.580 |
-1.172 |
-0.895 |
y |
-1.172 |
0.448 |
-1.075 |
z |
-0.895 |
-1.075 |
1.131 |
|
Polar |
3z2-r2 | 2.263 |
x2-y2 | -1.352 |
xy | -1.172 |
xz | -0.895 |
yz | -1.075 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
9.364 |
0.098 |
-0.769 |
y |
0.098 |
4.932 |
-0.272 |
z |
-0.769 |
-0.272 |
5.128 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |