Vibrational Frequencies calculated at HF/6-31G(2df,p)
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' |
3392 |
3072 |
11.37 |
|
|
|
2 |
A' |
3305 |
2992 |
14.06 |
|
|
|
3 |
A' |
3283 |
2973 |
4.61 |
|
|
|
4 |
A' |
3171 |
2871 |
26.50 |
|
|
|
5 |
A' |
1864 |
1688 |
14.09 |
|
|
|
6 |
A' |
1602 |
1451 |
3.25 |
|
|
|
7 |
A' |
1542 |
1396 |
0.95 |
|
|
|
8 |
A' |
1463 |
1325 |
42.15 |
|
|
|
9 |
A' |
1357 |
1229 |
0.18 |
|
|
|
10 |
A' |
1181 |
1070 |
0.54 |
|
|
|
11 |
A' |
990 |
896 |
19.60 |
|
|
|
12 |
A' |
802 |
726 |
51.92 |
|
|
|
13 |
A' |
600 |
544 |
2.13 |
|
|
|
14 |
A' |
241 |
219 |
1.19 |
|
|
|
15 |
A" |
3220 |
2916 |
25.34 |
|
|
|
16 |
A" |
1605 |
1453 |
5.62 |
|
|
|
17 |
A" |
1170 |
1060 |
1.47 |
|
|
|
18 |
A" |
1075 |
973 |
1.75 |
|
|
|
19 |
A" |
791 |
716 |
39.53 |
|
|
|
20 |
A" |
443 |
401 |
1.54 |
|
|
|
21 |
A" |
132 |
120 |
0.02 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 16614.6 cm
-1
Scaled (by 0.9055) Zero Point Vibrational Energy (zpe) 15044.5 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/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.139 |
|
|
|
2 |
C |
-0.080 |
|
|
|
3 |
C |
-0.442 |
|
|
|
4 |
Cl |
-0.146 |
|
|
|
5 |
H |
0.182 |
|
|
|
6 |
H |
0.152 |
|
|
|
7 |
H |
0.172 |
|
|
|
8 |
H |
0.151 |
|
|
|
9 |
H |
0.151 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.905 |
0.566 |
0.000 |
1.987 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-30.818 |
0.030 |
0.000 |
y |
0.030 |
-29.153 |
0.000 |
z |
0.000 |
0.000 |
-33.135 |
|
Traceless |
| x | y | z |
x |
0.326 |
0.030 |
0.000 |
y |
0.030 |
2.823 |
0.000 |
z |
0.000 |
0.000 |
-3.149 |
|
Polar |
3z2-r2 | -6.299 |
x2-y2 | -1.665 |
xy | 0.030 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.935 |
0.357 |
0.000 |
y |
0.357 |
6.020 |
0.000 |
z |
0.000 |
0.000 |
4.163 |
<r2> (average value of r
2) Å
2
<r2> |
120.091 |
(<r2>)1/2 |
10.959 |