Vibrational Frequencies calculated at HF/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 |
2699 |
2453 |
0.00 |
291.90 |
0.07 |
0.13 |
2 |
Ag |
2238 |
2034 |
0.00 |
81.15 |
0.07 |
0.12 |
3 |
Ag |
1296 |
1177 |
0.00 |
4.13 |
0.73 |
0.85 |
4 |
Ag |
821 |
746 |
0.00 |
19.83 |
0.14 |
0.24 |
5 |
Au |
889 |
808 |
0.00 |
0.00 |
0.59 |
0.00 |
6 |
B1g |
2767 |
2514 |
0.00 |
106.68 |
0.75 |
0.86 |
7 |
B1g |
991 |
901 |
0.00 |
0.52 |
0.75 |
0.86 |
8 |
B1u |
2013 |
1829 |
38.08 |
0.00 |
0.00 |
0.00 |
9 |
B1u |
1061 |
964 |
27.57 |
0.00 |
0.00 |
0.00 |
10 |
B2g |
1898 |
1725 |
0.00 |
4.18 |
0.75 |
0.86 |
11 |
B2g |
899 |
816 |
0.00 |
0.32 |
0.75 |
0.86 |
12 |
B2u |
2783 |
2528 |
247.90 |
0.00 |
0.00 |
0.00 |
13 |
B2u |
1091 |
991 |
3.74 |
0.00 |
0.00 |
0.00 |
14 |
B2u |
407 |
370 |
15.14 |
0.00 |
0.00 |
0.00 |
15 |
B3g |
1158 |
1052 |
0.00 |
6.17 |
0.75 |
0.86 |
16 |
B3u |
2680 |
2435 |
184.20 |
0.00 |
0.00 |
0.00 |
17 |
B3u |
1784 |
1621 |
724.29 |
0.00 |
0.00 |
0.00 |
18 |
B3u |
1276 |
1160 |
127.16 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 14374.9 cm
-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 13061.1 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 HF/6-311+G(3df,2p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
B |
-0.420 |
|
|
|
2 |
B |
-0.420 |
|
|
|
3 |
H |
0.206 |
|
|
|
4 |
H |
0.206 |
|
|
|
5 |
H |
0.107 |
|
|
|
6 |
H |
0.107 |
|
|
|
7 |
H |
0.107 |
|
|
|
8 |
H |
0.107 |
|
|
|
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 |
-18.938 |
0.000 |
0.000 |
y |
0.000 |
-18.178 |
0.000 |
z |
0.000 |
0.000 |
-15.078 |
|
Traceless |
| x | y | z |
x |
-2.310 |
0.000 |
0.000 |
y |
0.000 |
-1.170 |
0.000 |
z |
0.000 |
0.000 |
3.480 |
|
Polar |
3z2-r2 | 6.960 |
x2-y2 | -0.760 |
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 |
5.599 |
0.000 |
0.000 |
y |
0.000 |
4.567 |
0.000 |
z |
0.000 |
0.000 |
4.011 |
<r2> (average value of r
2) Å
2
<r2> |
33.488 |
(<r2>)1/2 |
5.787 |