Vibrational Frequencies calculated at B3PW91/6-31+G**
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 |
3237 |
3108 |
0.00 |
|
|
|
2 |
Ag |
1640 |
1575 |
0.00 |
|
|
|
3 |
Ag |
1198 |
1150 |
0.00 |
|
|
|
4 |
Ag |
1120 |
1075 |
0.00 |
|
|
|
5 |
Ag |
761 |
731 |
0.00 |
|
|
|
6 |
Ag |
332 |
319 |
0.00 |
|
|
|
7 |
Au |
971 |
933 |
0.00 |
|
|
|
8 |
Au |
419 |
402 |
0.00 |
|
|
|
9 |
B1g |
825 |
792 |
0.00 |
|
|
|
10 |
B1u |
3223 |
3094 |
1.47 |
|
|
|
11 |
B1u |
1513 |
1453 |
115.72 |
|
|
|
12 |
B1u |
1114 |
1069 |
103.17 |
|
|
|
13 |
B1u |
1022 |
981 |
59.99 |
|
|
|
14 |
B1u |
554 |
532 |
36.54 |
|
|
|
15 |
B2g |
954 |
916 |
0.00 |
|
|
|
16 |
B2g |
708 |
680 |
0.00 |
|
|
|
17 |
B2g |
299 |
287 |
0.00 |
|
|
|
18 |
B2u |
3236 |
3107 |
1.32 |
|
|
|
19 |
B2u |
1432 |
1375 |
5.36 |
|
|
|
20 |
B2u |
1347 |
1293 |
0.10 |
|
|
|
21 |
B2u |
1128 |
1083 |
6.46 |
|
|
|
22 |
B2u |
223 |
214 |
0.85 |
|
|
|
23 |
B3g |
3224 |
3096 |
0.00 |
|
|
|
24 |
B3g |
1632 |
1566 |
0.00 |
|
|
|
25 |
B3g |
1312 |
1259 |
0.00 |
|
|
|
26 |
B3g |
636 |
610 |
0.00 |
|
|
|
27 |
B3g |
358 |
344 |
0.00 |
|
|
|
28 |
B3u |
830 |
797 |
61.68 |
|
|
|
29 |
B3u |
494 |
474 |
20.80 |
|
|
|
30 |
B3u |
102 |
98 |
0.42 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 17921.6 cm
-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 17206.6 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 B3PW91/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.127 |
|
|
|
2 |
C |
-0.127 |
|
|
|
3 |
C |
-0.258 |
|
|
|
4 |
C |
-0.258 |
|
|
|
5 |
C |
-0.258 |
|
|
|
6 |
C |
-0.258 |
|
|
|
7 |
Cl |
0.289 |
|
|
|
8 |
Cl |
0.289 |
|
|
|
9 |
H |
0.177 |
|
|
|
10 |
H |
0.177 |
|
|
|
11 |
H |
0.177 |
|
|
|
12 |
H |
0.177 |
|
|
|
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 |
-62.800 |
0.000 |
0.000 |
y |
0.000 |
-52.409 |
0.000 |
z |
0.000 |
0.000 |
-65.846 |
|
Traceless |
| x | y | z |
x |
-3.672 |
0.000 |
0.000 |
y |
0.000 |
11.914 |
0.000 |
z |
0.000 |
0.000 |
-8.242 |
|
Polar |
3z2-r2 | -16.483 |
x2-y2 | -10.390 |
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 |
7.394 |
0.000 |
0.000 |
y |
0.000 |
12.914 |
0.000 |
z |
0.000 |
0.000 |
20.088 |
<r2> (average value of r
2) Å
2
<r2> |
464.867 |
(<r2>)1/2 |
21.561 |