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 |
Ag |
3374 |
3065 |
0.00 |
|
|
|
2 |
Ag |
1773 |
1611 |
0.00 |
|
|
|
3 |
Ag |
1286 |
1168 |
0.00 |
|
|
|
4 |
Ag |
1189 |
1080 |
0.00 |
|
|
|
5 |
Ag |
810 |
736 |
0.00 |
|
|
|
6 |
Ag |
354 |
322 |
0.00 |
|
|
|
7 |
Au |
1097 |
997 |
0.00 |
|
|
|
8 |
Au |
459 |
417 |
0.00 |
|
|
|
9 |
B1g |
929 |
844 |
0.00 |
|
|
|
10 |
B1u |
3357 |
3050 |
1.88 |
|
|
|
11 |
B1u |
1641 |
1491 |
121.51 |
|
|
|
12 |
B1u |
1198 |
1088 |
128.26 |
|
|
|
13 |
B1u |
1101 |
1001 |
59.54 |
|
|
|
14 |
B1u |
586 |
532 |
38.01 |
|
|
|
15 |
B2g |
1073 |
975 |
0.00 |
|
|
|
16 |
B2g |
773 |
702 |
0.00 |
|
|
|
17 |
B2g |
325 |
295 |
0.00 |
|
|
|
18 |
B2u |
3373 |
3064 |
3.99 |
|
|
|
19 |
B2u |
1533 |
1393 |
9.97 |
|
|
|
20 |
B2u |
1246 |
1132 |
2.69 |
|
|
|
21 |
B2u |
1168 |
1061 |
0.10 |
|
|
|
22 |
B2u |
238 |
216 |
0.85 |
|
|
|
23 |
B3g |
3358 |
3051 |
0.00 |
|
|
|
24 |
B3g |
1757 |
1597 |
0.00 |
|
|
|
25 |
B3g |
1427 |
1297 |
0.00 |
|
|
|
26 |
B3g |
689 |
626 |
0.00 |
|
|
|
27 |
B3g |
386 |
350 |
0.00 |
|
|
|
28 |
B3u |
932 |
847 |
59.80 |
|
|
|
29 |
B3u |
549 |
498 |
30.04 |
|
|
|
30 |
B3u |
112 |
102 |
0.69 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 19046.1 cm
-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 17303.3 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 |
-0.214 |
|
|
|
2 |
C |
-0.214 |
|
|
|
3 |
C |
0.018 |
|
|
|
4 |
C |
0.018 |
|
|
|
5 |
C |
0.018 |
|
|
|
6 |
C |
0.018 |
|
|
|
7 |
Cl |
-0.092 |
|
|
|
8 |
Cl |
-0.092 |
|
|
|
9 |
H |
0.134 |
|
|
|
10 |
H |
0.134 |
|
|
|
11 |
H |
0.134 |
|
|
|
12 |
H |
0.134 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
0.000 |
0.000 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-64.134 |
0.000 |
0.000 |
y |
0.000 |
-52.809 |
0.000 |
z |
0.000 |
0.000 |
-68.525 |
|
Traceless |
| x | y | z |
x |
-3.467 |
0.000 |
0.000 |
y |
0.000 |
13.521 |
0.000 |
z |
0.000 |
0.000 |
-10.054 |
|
Polar |
3z2-r2 | -20.107 |
x2-y2 | -11.325 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.069 |
0.000 |
0.000 |
y |
0.000 |
11.324 |
0.000 |
z |
0.000 |
0.000 |
18.202 |
<r2> (average value of r
2) Å
2
<r2> |
461.393 |
(<r2>)1/2 |
21.480 |