Vibrational Frequencies calculated at B3LYP/6-311+G(3df,2p)
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 |
2620 |
2534 |
0.00 |
293.02 |
0.07 |
0.13 |
2 |
Ag |
2176 |
2104 |
0.00 |
79.27 |
0.05 |
0.10 |
3 |
Ag |
1205 |
1165 |
0.00 |
5.75 |
0.65 |
0.79 |
4 |
Ag |
800 |
773 |
0.00 |
18.51 |
0.15 |
0.26 |
5 |
Au |
850 |
822 |
0.00 |
0.00 |
0.00 |
0.00 |
6 |
B1g |
2694 |
2605 |
0.00 |
115.93 |
0.75 |
0.86 |
7 |
B1g |
939 |
908 |
0.00 |
0.52 |
0.75 |
0.86 |
8 |
B1u |
1990 |
1925 |
7.87 |
0.00 |
0.00 |
0.00 |
9 |
B1u |
991 |
959 |
23.58 |
0.00 |
0.00 |
0.00 |
10 |
B2g |
1856 |
1795 |
0.00 |
3.55 |
0.75 |
0.86 |
11 |
B2g |
893 |
863 |
0.00 |
0.08 |
0.75 |
0.86 |
12 |
B2u |
2709 |
2619 |
172.70 |
0.00 |
0.00 |
0.00 |
13 |
B2u |
951 |
919 |
0.31 |
0.00 |
0.00 |
0.00 |
14 |
B2u |
360 |
348 |
16.67 |
0.00 |
0.00 |
0.00 |
15 |
B3g |
1018 |
985 |
0.00 |
5.46 |
0.75 |
0.86 |
16 |
B3u |
2607 |
2521 |
144.76 |
0.00 |
0.00 |
0.00 |
17 |
B3u |
1712 |
1656 |
457.43 |
0.00 |
0.00 |
0.00 |
18 |
B3u |
1197 |
1157 |
75.44 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 13783.2 cm
-1
Scaled (by 0.967) Zero Point Vibrational Energy (zpe) 13328.4 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 B3LYP/6-311+G(3df,2p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
B |
-0.419 |
|
|
|
2 |
B |
-0.419 |
|
|
|
3 |
H |
0.238 |
|
|
|
4 |
H |
0.238 |
|
|
|
5 |
H |
0.091 |
|
|
|
6 |
H |
0.091 |
|
|
|
7 |
H |
0.091 |
|
|
|
8 |
H |
0.091 |
|
|
|
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 |
-18.960 |
0.000 |
0.000 |
y |
0.000 |
-18.033 |
0.000 |
z |
0.000 |
0.000 |
-14.941 |
|
Traceless |
| x | y | z |
x |
-2.473 |
0.000 |
0.000 |
y |
0.000 |
-1.083 |
0.000 |
z |
0.000 |
0.000 |
3.556 |
|
Polar |
3z2-r2 | 7.112 |
x2-y2 | -0.927 |
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 |
5.918 |
0.000 |
0.000 |
y |
0.000 |
4.815 |
0.000 |
z |
0.000 |
0.000 |
4.154 |
<r2> (average value of r
2) Å
2
<r2> |
33.189 |
(<r2>)1/2 |
5.761 |