Vibrational Frequencies calculated at HF/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' |
3358 |
3037 |
7.09 |
|
|
|
2 |
A' |
3323 |
3005 |
4.85 |
|
|
|
3 |
A' |
3285 |
2971 |
23.92 |
|
|
|
4 |
A' |
1633 |
1477 |
5.30 |
|
|
|
5 |
A' |
1497 |
1354 |
28.12 |
|
|
|
6 |
A' |
1403 |
1269 |
1.53 |
|
|
|
7 |
A' |
1351 |
1222 |
43.10 |
|
|
|
8 |
A' |
1147 |
1037 |
4.35 |
|
|
|
9 |
A' |
936 |
846 |
14.75 |
|
|
|
10 |
A' |
878 |
794 |
2.06 |
|
|
|
11 |
A' |
762 |
689 |
172.78 |
|
|
|
12 |
A' |
420 |
380 |
0.39 |
|
|
|
13 |
A' |
361 |
326 |
0.62 |
|
|
|
14 |
A' |
177 |
160 |
7.86 |
|
|
|
15 |
A' |
116 |
105 |
3.78 |
|
|
|
16 |
A" |
3352 |
3032 |
1.95 |
|
|
|
17 |
A" |
3282 |
2968 |
0.08 |
|
|
|
18 |
A" |
1613 |
1458 |
6.55 |
|
|
|
19 |
A" |
1530 |
1384 |
0.50 |
|
|
|
20 |
A" |
1441 |
1303 |
5.98 |
|
|
|
21 |
A" |
1280 |
1157 |
1.31 |
|
|
|
22 |
A" |
1197 |
1082 |
0.00 |
|
|
|
23 |
A" |
942 |
852 |
4.28 |
|
|
|
24 |
A" |
801 |
724 |
19.80 |
|
|
|
25 |
A" |
280 |
253 |
12.69 |
|
|
|
26 |
A" |
267 |
242 |
0.10 |
|
|
|
27 |
A" |
19 |
17 |
1.62 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 18324.0 cm
-1
Scaled (by 0.9044) Zero Point Vibrational Energy (zpe) 16572.3 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/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.296 |
0.247 |
|
0.142 |
2 |
C |
-0.428 |
-0.060 |
|
-0.362 |
3 |
C |
-0.428 |
-0.060 |
|
-0.362 |
4 |
Cl |
-0.105 |
-0.242 |
|
-0.197 |
5 |
Cl |
-0.095 |
-0.187 |
|
-0.124 |
6 |
Cl |
-0.095 |
-0.187 |
|
-0.124 |
7 |
H |
0.304 |
0.076 |
|
0.179 |
8 |
H |
0.298 |
0.097 |
|
0.198 |
9 |
H |
0.298 |
0.097 |
|
0.198 |
10 |
H |
0.273 |
0.110 |
|
0.226 |
11 |
H |
0.273 |
0.110 |
|
0.226 |
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.317 |
1.797 |
0.000 |
1.824 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
-0.326 |
1.808 |
0.000 |
1.837 |
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-57.050 |
-2.829 |
0.000 |
y |
-2.829 |
-65.242 |
0.000 |
z |
0.000 |
0.000 |
-59.633 |
|
Traceless |
| x | y | z |
x |
5.388 |
-2.829 |
0.000 |
y |
-2.829 |
-6.901 |
0.000 |
z |
0.000 |
0.000 |
1.513 |
|
Polar |
3z2-r2 | 3.026 |
x2-y2 | 8.192 |
xy | -2.829 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.237 |
1.040 |
0.000 |
y |
1.040 |
12.762 |
0.000 |
z |
0.000 |
0.000 |
7.796 |
<r2> (average value of r
2) Å
2
<r2> |
364.963 |
(<r2>)1/2 |
19.104 |