Vibrational Frequencies calculated at B3PW91/daug-cc-pVTZ
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 |
2613 |
2613 |
0.00 |
309.40 |
0.06 |
0.12 |
2 |
Ag |
2182 |
2182 |
0.00 |
85.72 |
0.05 |
0.09 |
3 |
Ag |
1191 |
1191 |
0.00 |
6.51 |
0.63 |
0.77 |
4 |
Ag |
812 |
812 |
0.00 |
18.47 |
0.14 |
0.25 |
5 |
Au |
847 |
847 |
0.00 |
0.00 |
0.00 |
0.00 |
6 |
B1g |
2690 |
2690 |
0.00 |
117.60 |
0.75 |
0.86 |
7 |
B1g |
930 |
930 |
0.00 |
0.43 |
0.75 |
0.86 |
8 |
B1u |
2022 |
2022 |
4.68 |
0.00 |
0.00 |
0.00 |
9 |
B1u |
981 |
981 |
21.37 |
0.00 |
0.00 |
0.00 |
10 |
B2g |
1877 |
1877 |
0.00 |
3.47 |
0.75 |
0.86 |
11 |
B2g |
895 |
895 |
0.00 |
0.04 |
0.75 |
0.86 |
12 |
B2u |
2705 |
2705 |
162.42 |
0.00 |
0.00 |
0.00 |
13 |
B2u |
919 |
919 |
0.05 |
0.00 |
0.00 |
0.00 |
14 |
B2u |
336 |
336 |
17.15 |
0.00 |
0.00 |
0.00 |
15 |
B3g |
996 |
996 |
0.00 |
5.65 |
0.75 |
0.86 |
16 |
B3u |
2600 |
2600 |
142.46 |
0.00 |
0.00 |
0.00 |
17 |
B3u |
1712 |
1712 |
411.68 |
0.00 |
0.00 |
0.00 |
18 |
B3u |
1183 |
1183 |
64.33 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 13744.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13744.3 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 B3PW91/daug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
B |
0.160 |
|
|
|
2 |
B |
0.160 |
|
|
|
3 |
H |
0.073 |
|
|
|
4 |
H |
0.073 |
|
|
|
5 |
H |
-0.116 |
|
|
|
6 |
H |
-0.116 |
|
|
|
7 |
H |
-0.116 |
|
|
|
8 |
H |
-0.116 |
|
|
|
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 |
-18.769 |
0.000 |
0.000 |
y |
0.000 |
-17.796 |
0.000 |
z |
0.000 |
0.000 |
-14.739 |
|
Traceless |
| x | y | z |
x |
-2.501 |
0.000 |
0.000 |
y |
0.000 |
-1.042 |
0.000 |
z |
0.000 |
0.000 |
3.543 |
|
Polar |
3z2-r2 | 7.087 |
x2-y2 | -0.973 |
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 |
5.976 |
0.000 |
0.000 |
y |
0.000 |
4.861 |
0.000 |
z |
0.000 |
0.000 |
4.195 |
<r2> (average value of r
2) Å
2
<r2> |
33.053 |
(<r2>)1/2 |
5.749 |