Vibrational Frequencies calculated at B3LYP/6-31G**
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 |
3229 |
3102 |
0.00 |
275.40 |
0.16 |
0.27 |
2 |
Ag |
1671 |
1606 |
0.00 |
7.44 |
0.70 |
0.82 |
3 |
Ag |
1302 |
1251 |
0.00 |
14.88 |
0.17 |
0.29 |
4 |
Ag |
1162 |
1117 |
0.00 |
9.43 |
0.70 |
0.82 |
5 |
Ag |
875 |
841 |
0.00 |
32.50 |
0.10 |
0.18 |
6 |
Ag |
455 |
437 |
0.00 |
4.53 |
0.45 |
0.62 |
7 |
Au |
950 |
912 |
0.00 |
0.00 |
0.00 |
0.00 |
8 |
Au |
435 |
418 |
0.00 |
0.00 |
0.00 |
0.00 |
9 |
B1g |
813 |
781 |
0.00 |
5.81 |
0.75 |
0.86 |
10 |
B1u |
3215 |
3089 |
6.78 |
0.00 |
0.00 |
0.00 |
11 |
B1u |
1557 |
1496 |
236.33 |
0.00 |
0.00 |
0.00 |
12 |
B1u |
1254 |
1205 |
161.19 |
0.00 |
0.00 |
0.00 |
13 |
B1u |
1027 |
986 |
1.39 |
0.00 |
0.00 |
0.00 |
14 |
B1u |
749 |
720 |
50.86 |
0.00 |
0.00 |
0.00 |
15 |
B2g |
927 |
891 |
0.00 |
3.18 |
0.75 |
0.86 |
16 |
B2g |
688 |
661 |
0.00 |
0.15 |
0.75 |
0.86 |
17 |
B2g |
380 |
365 |
0.00 |
4.10 |
0.75 |
0.86 |
18 |
B2u |
3228 |
3101 |
2.09 |
0.00 |
0.00 |
0.00 |
19 |
B2u |
1453 |
1396 |
0.58 |
0.00 |
0.00 |
0.00 |
20 |
B2u |
1350 |
1297 |
0.46 |
0.00 |
0.00 |
0.00 |
21 |
B2u |
1108 |
1065 |
12.45 |
0.00 |
0.00 |
0.00 |
22 |
B2u |
347 |
333 |
3.97 |
0.00 |
0.00 |
0.00 |
23 |
B3g |
3217 |
3091 |
0.00 |
128.49 |
0.75 |
0.86 |
24 |
B3g |
1662 |
1596 |
0.00 |
7.64 |
0.75 |
0.86 |
25 |
B3g |
1300 |
1249 |
0.00 |
2.37 |
0.75 |
0.86 |
26 |
B3g |
648 |
622 |
0.00 |
7.55 |
0.75 |
0.86 |
27 |
B3g |
446 |
428 |
0.00 |
0.14 |
0.75 |
0.86 |
28 |
B3u |
842 |
809 |
71.15 |
0.00 |
0.00 |
0.00 |
29 |
B3u |
518 |
498 |
8.27 |
0.00 |
0.00 |
0.00 |
30 |
B3u |
162 |
156 |
1.52 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 18483.3 cm
-1
Scaled (by 0.9608) Zero Point Vibrational Energy (zpe) 17758.7 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 B3LYP/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.352 |
|
|
|
2 |
C |
0.352 |
|
|
|
3 |
C |
-0.138 |
|
|
|
4 |
C |
-0.138 |
|
|
|
5 |
C |
-0.138 |
|
|
|
6 |
C |
-0.138 |
|
|
|
7 |
F |
-0.298 |
|
|
|
8 |
F |
-0.298 |
|
|
|
9 |
H |
0.111 |
|
|
|
10 |
H |
0.111 |
|
|
|
11 |
H |
0.111 |
|
|
|
12 |
H |
0.111 |
|
|
|
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 |
-45.277 |
0.000 |
0.000 |
y |
0.000 |
-36.871 |
0.000 |
z |
0.000 |
0.000 |
-49.374 |
|
Traceless |
| x | y | z |
x |
-2.155 |
0.000 |
0.000 |
y |
0.000 |
10.454 |
0.000 |
z |
0.000 |
0.000 |
-8.299 |
|
Polar |
3z2-r2 | -16.599 |
x2-y2 | -8.406 |
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 |
3.455 |
0.000 |
0.000 |
y |
0.000 |
10.549 |
0.000 |
z |
0.000 |
0.000 |
10.948 |
<r2> (average value of r
2) Å
2
<r2> |
255.198 |
(<r2>)1/2 |
15.975 |