Vibrational Frequencies calculated at HF/6-311+G(3df,2p)
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' |
3376 |
3067 |
8.78 |
|
|
|
2 |
A' |
3291 |
2991 |
12.11 |
|
|
|
3 |
A' |
3268 |
2969 |
5.43 |
|
|
|
4 |
A' |
3162 |
2873 |
27.36 |
|
|
|
5 |
A' |
1842 |
1673 |
18.99 |
|
|
|
6 |
A' |
1601 |
1455 |
4.79 |
|
|
|
7 |
A' |
1543 |
1402 |
1.53 |
|
|
|
8 |
A' |
1467 |
1333 |
39.78 |
|
|
|
9 |
A' |
1357 |
1233 |
0.07 |
|
|
|
10 |
A' |
1184 |
1076 |
0.57 |
|
|
|
11 |
A' |
989 |
898 |
21.75 |
|
|
|
12 |
A' |
805 |
731 |
49.00 |
|
|
|
13 |
A' |
602 |
547 |
2.01 |
|
|
|
14 |
A' |
241 |
219 |
1.15 |
|
|
|
15 |
A" |
3204 |
2911 |
23.00 |
|
|
|
16 |
A" |
1605 |
1459 |
6.43 |
|
|
|
17 |
A" |
1170 |
1063 |
2.49 |
|
|
|
18 |
A" |
1075 |
977 |
1.92 |
|
|
|
19 |
A" |
788 |
716 |
51.30 |
|
|
|
20 |
A" |
444 |
403 |
1.26 |
|
|
|
21 |
A" |
124 |
113 |
0.08 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 16568.0 cm
-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 15053.7 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 HF/6-311+G(3df,2p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.568 |
|
|
|
2 |
C |
0.435 |
|
|
|
3 |
C |
-0.297 |
|
|
|
4 |
Cl |
-0.229 |
|
|
|
5 |
H |
0.136 |
|
|
|
6 |
H |
0.114 |
|
|
|
7 |
H |
0.146 |
|
|
|
8 |
H |
0.132 |
|
|
|
9 |
H |
0.132 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.857 |
0.447 |
0.000 |
1.910 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-30.998 |
0.123 |
0.000 |
y |
0.123 |
-29.574 |
0.000 |
z |
0.000 |
0.000 |
-33.776 |
|
Traceless |
| x | y | z |
x |
0.677 |
0.123 |
0.000 |
y |
0.123 |
2.812 |
0.000 |
z |
0.000 |
0.000 |
-3.489 |
|
Polar |
3z2-r2 | -6.979 |
x2-y2 | -1.423 |
xy | 0.123 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
9.796 |
0.433 |
0.000 |
y |
0.433 |
6.940 |
0.000 |
z |
0.000 |
0.000 |
5.611 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |