Vibrational Frequencies calculated at B97D3/6-31G**
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 |
3179 |
3179 |
0.00 |
294.39 |
0.16 |
0.27 |
2 |
Ag |
1627 |
1627 |
0.00 |
7.67 |
0.70 |
0.82 |
3 |
Ag |
1268 |
1268 |
0.00 |
14.44 |
0.18 |
0.30 |
4 |
Ag |
1143 |
1143 |
0.00 |
9.46 |
0.68 |
0.81 |
5 |
Ag |
855 |
855 |
0.00 |
33.67 |
0.10 |
0.18 |
6 |
Ag |
446 |
446 |
0.00 |
4.85 |
0.44 |
0.61 |
7 |
Au |
911 |
911 |
0.00 |
0.00 |
0.00 |
0.00 |
8 |
Au |
421 |
421 |
0.00 |
0.00 |
0.00 |
0.00 |
9 |
B1g |
778 |
778 |
0.00 |
6.11 |
0.75 |
0.86 |
10 |
B1u |
3164 |
3164 |
10.90 |
0.00 |
0.00 |
0.00 |
11 |
B1u |
1518 |
1518 |
225.32 |
0.00 |
0.00 |
0.00 |
12 |
B1u |
1221 |
1221 |
167.27 |
0.00 |
0.00 |
0.00 |
13 |
B1u |
1005 |
1005 |
1.17 |
0.00 |
0.00 |
0.00 |
14 |
B1u |
733 |
733 |
51.89 |
0.00 |
0.00 |
0.00 |
15 |
B2g |
890 |
890 |
0.00 |
3.25 |
0.75 |
0.86 |
16 |
B2g |
663 |
663 |
0.00 |
0.17 |
0.75 |
0.86 |
17 |
B2g |
368 |
368 |
0.00 |
4.04 |
0.75 |
0.86 |
18 |
B2u |
3178 |
3178 |
6.46 |
0.00 |
0.00 |
0.00 |
19 |
B2u |
1421 |
1421 |
0.85 |
0.00 |
0.00 |
0.00 |
20 |
B2u |
1351 |
1351 |
0.14 |
0.00 |
0.00 |
0.00 |
21 |
B2u |
1090 |
1090 |
12.17 |
0.00 |
0.00 |
0.00 |
22 |
B2u |
341 |
341 |
3.38 |
0.00 |
0.00 |
0.00 |
23 |
B3g |
3166 |
3166 |
0.00 |
137.48 |
0.75 |
0.86 |
24 |
B3g |
1617 |
1617 |
0.00 |
6.66 |
0.75 |
0.86 |
25 |
B3g |
1273 |
1273 |
0.00 |
2.57 |
0.75 |
0.86 |
26 |
B3g |
633 |
633 |
0.00 |
7.71 |
0.75 |
0.86 |
27 |
B3g |
438 |
438 |
0.00 |
0.16 |
0.75 |
0.86 |
28 |
B3u |
808 |
808 |
70.65 |
0.00 |
0.00 |
0.00 |
29 |
B3u |
499 |
499 |
9.34 |
0.00 |
0.00 |
0.00 |
30 |
B3u |
156 |
156 |
1.19 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 18081.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 18081.2 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 B97D3/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.349 |
|
|
|
2 |
C |
0.349 |
|
|
|
3 |
C |
-0.151 |
|
|
|
4 |
C |
-0.151 |
|
|
|
5 |
C |
-0.151 |
|
|
|
6 |
C |
-0.151 |
|
|
|
7 |
F |
-0.284 |
|
|
|
8 |
F |
-0.284 |
|
|
|
9 |
H |
0.118 |
|
|
|
10 |
H |
0.118 |
|
|
|
11 |
H |
0.118 |
|
|
|
12 |
H |
0.118 |
|
|
|
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 |
-45.190 |
0.000 |
0.000 |
y |
0.000 |
-36.785 |
0.000 |
z |
0.000 |
0.000 |
-48.637 |
|
Traceless |
| x | y | z |
x |
-2.479 |
0.000 |
0.000 |
y |
0.000 |
10.129 |
0.000 |
z |
0.000 |
0.000 |
-7.649 |
|
Polar |
3z2-r2 | -15.299 |
x2-y2 | -8.405 |
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 |
3.512 |
0.000 |
0.000 |
y |
0.000 |
10.796 |
0.000 |
z |
0.000 |
0.000 |
11.349 |
<r2> (average value of r
2) Å
2
<r2> |
257.013 |
(<r2>)1/2 |
16.032 |