Vibrational Frequencies calculated at B3PW91/6-311G*
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 |
3222 |
3102 |
0.00 |
|
|
|
2 |
Ag |
1638 |
1577 |
0.00 |
|
|
|
3 |
Ag |
1201 |
1157 |
0.00 |
|
|
|
4 |
Ag |
1118 |
1076 |
0.00 |
|
|
|
5 |
Ag |
760 |
732 |
0.00 |
|
|
|
6 |
Ag |
332 |
320 |
0.00 |
|
|
|
7 |
Au |
960 |
924 |
0.00 |
|
|
|
8 |
Au |
419 |
404 |
0.00 |
|
|
|
9 |
B1g |
820 |
789 |
0.00 |
|
|
|
10 |
B1u |
3207 |
3087 |
2.65 |
|
|
|
11 |
B1u |
1517 |
1460 |
117.25 |
|
|
|
12 |
B1u |
1112 |
1071 |
109.75 |
|
|
|
13 |
B1u |
1025 |
987 |
64.50 |
|
|
|
14 |
B1u |
552 |
532 |
38.15 |
|
|
|
15 |
B2g |
949 |
913 |
0.00 |
|
|
|
16 |
B2g |
702 |
676 |
0.00 |
|
|
|
17 |
B2g |
296 |
285 |
0.00 |
|
|
|
18 |
B2u |
3221 |
3101 |
4.60 |
|
|
|
19 |
B2u |
1434 |
1380 |
6.43 |
|
|
|
20 |
B2u |
1335 |
1285 |
0.08 |
|
|
|
21 |
B2u |
1130 |
1088 |
4.93 |
|
|
|
22 |
B2u |
223 |
215 |
0.54 |
|
|
|
23 |
B3g |
3208 |
3089 |
0.00 |
|
|
|
24 |
B3g |
1631 |
1570 |
0.00 |
|
|
|
25 |
B3g |
1320 |
1270 |
0.00 |
|
|
|
26 |
B3g |
638 |
615 |
0.00 |
|
|
|
27 |
B3g |
359 |
345 |
0.00 |
|
|
|
28 |
B3u |
822 |
791 |
58.02 |
|
|
|
29 |
B3u |
495 |
476 |
29.12 |
|
|
|
30 |
B3u |
102 |
98 |
0.38 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 17873.0 cm
-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 17206.4 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 B3PW91/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.188 |
|
|
|
2 |
C |
-0.188 |
|
|
|
3 |
C |
-0.118 |
|
|
|
4 |
C |
-0.118 |
|
|
|
5 |
C |
-0.118 |
|
|
|
6 |
C |
-0.118 |
|
|
|
7 |
Cl |
-0.057 |
|
|
|
8 |
Cl |
-0.057 |
|
|
|
9 |
H |
0.241 |
|
|
|
10 |
H |
0.241 |
|
|
|
11 |
H |
0.241 |
|
|
|
12 |
H |
0.241 |
|
|
|
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 |
-63.222 |
0.000 |
0.000 |
y |
0.000 |
-52.234 |
0.000 |
z |
0.000 |
0.000 |
-65.813 |
|
Traceless |
| x | y | z |
x |
-4.198 |
0.000 |
0.000 |
y |
0.000 |
12.284 |
0.000 |
z |
0.000 |
0.000 |
-8.086 |
|
Polar |
3z2-r2 | -16.172 |
x2-y2 | -10.988 |
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 |
5.067 |
0.000 |
0.000 |
y |
0.000 |
11.803 |
0.000 |
z |
0.000 |
0.000 |
19.776 |
<r2> (average value of r
2) Å
2
<r2> |
463.499 |
(<r2>)1/2 |
21.529 |