Vibrational Frequencies calculated at mPW1PW91/aug-cc-pVDZ
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 |
2617 |
2508 |
0.00 |
309.96 |
0.07 |
0.12 |
2 |
Ag |
2174 |
2084 |
0.00 |
89.00 |
0.04 |
0.08 |
3 |
Ag |
1181 |
1131 |
0.00 |
6.34 |
0.65 |
0.79 |
4 |
Ag |
811 |
777 |
0.00 |
19.24 |
0.15 |
0.26 |
5 |
Au |
836 |
801 |
0.00 |
0.00 |
0.00 |
0.00 |
6 |
B1g |
2698 |
2585 |
0.00 |
121.59 |
0.75 |
0.86 |
7 |
B1g |
922 |
884 |
0.00 |
0.40 |
0.75 |
0.86 |
8 |
B1u |
2024 |
1940 |
5.74 |
0.00 |
0.00 |
0.00 |
9 |
B1u |
974 |
934 |
20.27 |
0.00 |
0.00 |
0.00 |
10 |
B2g |
1875 |
1797 |
0.00 |
3.44 |
0.75 |
0.86 |
11 |
B2g |
884 |
847 |
0.00 |
0.02 |
0.75 |
0.86 |
12 |
B2u |
2716 |
2602 |
167.52 |
0.00 |
0.00 |
0.00 |
13 |
B2u |
907 |
869 |
0.09 |
0.00 |
0.00 |
0.00 |
14 |
B2u |
330 |
316 |
16.85 |
0.00 |
0.00 |
0.00 |
15 |
B3g |
989 |
947 |
0.00 |
5.82 |
0.75 |
0.86 |
16 |
B3u |
2601 |
2493 |
149.26 |
0.00 |
0.00 |
0.00 |
17 |
B3u |
1708 |
1636 |
432.59 |
0.00 |
0.00 |
0.00 |
18 |
B3u |
1170 |
1121 |
64.90 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 13707.6 cm
-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 13136.0 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 mPW1PW91/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
B |
-1.975 |
|
|
|
2 |
B |
-1.975 |
|
|
|
3 |
H |
0.698 |
|
|
|
4 |
H |
0.698 |
|
|
|
5 |
H |
0.638 |
|
|
|
6 |
H |
0.638 |
|
|
|
7 |
H |
0.638 |
|
|
|
8 |
H |
0.638 |
|
|
|
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 |
-18.815 |
0.000 |
0.000 |
y |
0.000 |
-17.905 |
0.000 |
z |
0.000 |
0.000 |
-14.891 |
|
Traceless |
| x | y | z |
x |
-2.417 |
0.000 |
0.000 |
y |
0.000 |
-1.052 |
0.000 |
z |
0.000 |
0.000 |
3.469 |
|
Polar |
3z2-r2 | 6.937 |
x2-y2 | -0.910 |
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 |
6.012 |
0.000 |
0.000 |
y |
0.000 |
4.925 |
0.000 |
z |
0.000 |
0.000 |
4.239 |
<r2> (average value of r
2) Å
2
<r2> |
33.431 |
(<r2>)1/2 |
5.782 |