Vibrational Frequencies calculated at B1B95/6-31G**
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 |
3264 |
3116 |
0.00 |
268.70 |
0.16 |
0.27 |
2 |
Ag |
1710 |
1633 |
0.00 |
6.73 |
0.68 |
0.81 |
3 |
Ag |
1336 |
1276 |
0.00 |
14.72 |
0.16 |
0.28 |
4 |
Ag |
1171 |
1119 |
0.00 |
8.83 |
0.69 |
0.82 |
5 |
Ag |
887 |
847 |
0.00 |
31.68 |
0.10 |
0.17 |
6 |
Ag |
454 |
434 |
0.00 |
4.27 |
0.48 |
0.65 |
7 |
Au |
956 |
913 |
0.00 |
0.00 |
0.00 |
0.00 |
8 |
Au |
434 |
414 |
0.00 |
0.00 |
0.00 |
0.00 |
9 |
B1g |
819 |
782 |
0.00 |
5.05 |
0.75 |
0.86 |
10 |
B1u |
3249 |
3103 |
6.31 |
0.00 |
0.00 |
0.00 |
11 |
B1u |
1586 |
1515 |
267.41 |
0.00 |
0.00 |
0.00 |
12 |
B1u |
1273 |
1215 |
151.10 |
0.00 |
0.00 |
0.00 |
13 |
B1u |
1035 |
988 |
3.53 |
0.00 |
0.00 |
0.00 |
14 |
B1u |
758 |
724 |
47.97 |
0.00 |
0.00 |
0.00 |
15 |
B2g |
935 |
893 |
0.00 |
2.87 |
0.75 |
0.86 |
16 |
B2g |
694 |
663 |
0.00 |
0.17 |
0.75 |
0.86 |
17 |
B2g |
385 |
367 |
0.00 |
4.08 |
0.75 |
0.86 |
18 |
B2u |
3263 |
3116 |
1.32 |
0.00 |
0.00 |
0.00 |
19 |
B2u |
1476 |
1409 |
0.72 |
0.00 |
0.00 |
0.00 |
20 |
B2u |
1381 |
1319 |
0.58 |
0.00 |
0.00 |
0.00 |
21 |
B2u |
1117 |
1067 |
12.63 |
0.00 |
0.00 |
0.00 |
22 |
B2u |
349 |
333 |
4.17 |
0.00 |
0.00 |
0.00 |
23 |
B3g |
3252 |
3105 |
0.00 |
124.29 |
0.75 |
0.86 |
24 |
B3g |
1696 |
1619 |
0.00 |
6.99 |
0.75 |
0.86 |
25 |
B3g |
1308 |
1248 |
0.00 |
2.23 |
0.75 |
0.86 |
26 |
B3g |
645 |
615 |
0.00 |
7.59 |
0.75 |
0.86 |
27 |
B3g |
444 |
424 |
0.00 |
0.06 |
0.75 |
0.86 |
28 |
B3u |
850 |
812 |
83.30 |
0.00 |
0.00 |
0.00 |
29 |
B3u |
521 |
497 |
9.81 |
0.00 |
0.00 |
0.00 |
30 |
B3u |
163 |
155 |
1.43 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 18704.7 cm
-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 17859.2 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 B1B95/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.376 |
|
|
|
2 |
C |
0.376 |
|
|
|
3 |
C |
-0.223 |
|
|
|
4 |
C |
-0.223 |
|
|
|
5 |
C |
-0.223 |
|
|
|
6 |
C |
-0.223 |
|
|
|
7 |
F |
-0.300 |
|
|
|
8 |
F |
-0.300 |
|
|
|
9 |
H |
0.185 |
|
|
|
10 |
H |
0.185 |
|
|
|
11 |
H |
0.185 |
|
|
|
12 |
H |
0.185 |
|
|
|
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 |
-45.316 |
0.000 |
0.000 |
y |
0.000 |
-36.343 |
0.000 |
z |
0.000 |
0.000 |
-48.945 |
|
Traceless |
| x | y | z |
x |
-2.672 |
0.000 |
0.000 |
y |
0.000 |
10.788 |
0.000 |
z |
0.000 |
0.000 |
-8.116 |
|
Polar |
3z2-r2 | -16.232 |
x2-y2 | -8.973 |
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 |
3.425 |
0.000 |
0.000 |
y |
0.000 |
10.352 |
0.000 |
z |
0.000 |
0.000 |
10.746 |
<r2> (average value of r
2) Å
2
<r2> |
252.770 |
(<r2>)1/2 |
15.899 |