Vibrational Frequencies calculated at PBE1PBE/6-31G(2df,p)
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 |
2635 |
2522 |
0.00 |
210.22 |
0.12 |
0.21 |
2 |
Ag |
2197 |
2103 |
0.00 |
69.45 |
0.08 |
0.15 |
3 |
Ag |
1192 |
1141 |
0.00 |
12.73 |
0.72 |
0.84 |
4 |
Ag |
821 |
786 |
0.00 |
17.18 |
0.20 |
0.33 |
5 |
Au |
847 |
811 |
0.00 |
0.00 |
0.00 |
0.00 |
6 |
B1g |
2717 |
2600 |
0.00 |
101.91 |
0.75 |
0.86 |
7 |
B1g |
929 |
889 |
0.00 |
1.87 |
0.75 |
0.86 |
8 |
B1u |
2043 |
1955 |
7.21 |
0.00 |
0.00 |
0.00 |
9 |
B1u |
985 |
942 |
22.94 |
0.00 |
0.00 |
0.00 |
10 |
B2g |
1891 |
1810 |
0.00 |
3.79 |
0.75 |
0.86 |
11 |
B2g |
896 |
857 |
0.00 |
1.13 |
0.75 |
0.86 |
12 |
B2u |
2730 |
2613 |
137.67 |
0.00 |
0.00 |
0.00 |
13 |
B2u |
914 |
875 |
0.01 |
0.00 |
0.00 |
0.00 |
14 |
B2u |
324 |
310 |
18.04 |
0.00 |
0.00 |
0.00 |
15 |
B3g |
998 |
955 |
0.00 |
19.40 |
0.75 |
0.86 |
16 |
B3u |
2622 |
2509 |
139.32 |
0.00 |
0.00 |
0.00 |
17 |
B3u |
1724 |
1650 |
394.21 |
0.00 |
0.00 |
0.00 |
18 |
B3u |
1184 |
1133 |
61.35 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 13824.6 cm
-1
Scaled (by 0.957) Zero Point Vibrational Energy (zpe) 13230.1 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 PBE1PBE/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
B |
-0.180 |
|
|
|
2 |
B |
-0.180 |
|
|
|
3 |
H |
0.164 |
|
|
|
4 |
H |
0.164 |
|
|
|
5 |
H |
0.008 |
|
|
|
6 |
H |
0.008 |
|
|
|
7 |
H |
0.008 |
|
|
|
8 |
H |
0.008 |
|
|
|
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 |
-18.486 |
0.000 |
0.000 |
y |
0.000 |
-17.370 |
0.000 |
z |
0.000 |
0.000 |
-14.451 |
|
Traceless |
| x | y | z |
x |
-2.575 |
0.000 |
0.000 |
y |
0.000 |
-0.902 |
0.000 |
z |
0.000 |
0.000 |
3.477 |
|
Polar |
3z2-r2 | 6.954 |
x2-y2 | -1.115 |
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 |
5.454 |
0.000 |
0.000 |
y |
0.000 |
4.176 |
0.000 |
z |
0.000 |
0.000 |
3.398 |
<r2> (average value of r
2) Å
2
<r2> |
32.926 |
(<r2>)1/2 |
5.738 |