Vibrational Frequencies calculated at HF/3-21G*
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 |
2762 |
2493 |
0.00 |
224.29 |
0.10 |
0.19 |
2 |
Ag |
2260 |
2040 |
0.00 |
108.81 |
0.11 |
0.21 |
3 |
Ag |
1287 |
1162 |
0.00 |
16.16 |
0.75 |
0.86 |
4 |
Ag |
814 |
735 |
0.00 |
18.11 |
0.24 |
0.39 |
5 |
Au |
926 |
836 |
0.00 |
0.00 |
0.30 |
0.47 |
6 |
B1g |
2847 |
2570 |
0.00 |
90.12 |
0.75 |
0.86 |
7 |
B1g |
968 |
874 |
0.00 |
1.44 |
0.75 |
0.86 |
8 |
B1u |
1967 |
1775 |
68.01 |
0.00 |
0.00 |
0.00 |
9 |
B1u |
1074 |
969 |
18.99 |
0.00 |
0.75 |
0.00 |
10 |
B2g |
1916 |
1729 |
0.00 |
7.36 |
0.75 |
0.86 |
11 |
B2g |
885 |
799 |
0.00 |
3.91 |
0.75 |
0.86 |
12 |
B2u |
2861 |
2582 |
196.25 |
0.00 |
0.00 |
0.00 |
13 |
B2u |
1136 |
1026 |
13.79 |
0.00 |
0.51 |
0.67 |
14 |
B2u |
439 |
396 |
7.23 |
0.00 |
0.00 |
0.00 |
15 |
B3g |
1233 |
1113 |
0.00 |
52.53 |
0.75 |
0.86 |
16 |
B3u |
2746 |
2479 |
142.55 |
0.00 |
0.00 |
0.00 |
17 |
B3u |
1821 |
1644 |
821.30 |
0.00 |
0.00 |
0.00 |
18 |
B3u |
1280 |
1155 |
130.22 |
0.00 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 14610.2 cm
-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 13187.2 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/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
B |
-0.070 |
|
|
|
2 |
B |
-0.070 |
|
|
|
3 |
H |
0.007 |
|
|
|
4 |
H |
0.007 |
|
|
|
5 |
H |
0.031 |
|
|
|
6 |
H |
0.031 |
|
|
|
7 |
H |
0.031 |
|
|
|
8 |
H |
0.031 |
|
|
|
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 |
-18.981 |
0.000 |
0.000 |
y |
0.000 |
-18.626 |
0.000 |
z |
0.000 |
0.000 |
-16.026 |
|
Traceless |
| x | y | z |
x |
-1.654 |
0.000 |
0.000 |
y |
0.000 |
-1.123 |
0.000 |
z |
0.000 |
0.000 |
2.777 |
|
Polar |
3z2-r2 | 5.554 |
x2-y2 | -0.354 |
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 |
5.137 |
0.000 |
0.000 |
y |
0.000 |
3.589 |
0.000 |
z |
0.000 |
0.000 |
2.958 |
<r2> (average value of r
2) Å
2
<r2> |
33.844 |
(<r2>)1/2 |
5.818 |