Vibrational Frequencies calculated at B3LYP/CEP-121G
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 |
2597 |
2531 |
0.00 |
307.31 |
0.12 |
0.21 |
2 |
Ag |
2086 |
2033 |
0.00 |
104.84 |
0.10 |
0.18 |
3 |
Ag |
1149 |
1120 |
0.00 |
14.65 |
0.71 |
0.83 |
4 |
Ag |
752 |
733 |
0.00 |
22.95 |
0.23 |
0.38 |
5 |
Au |
828 |
807 |
0.00 |
0.00 |
0.30 |
0.46 |
6 |
B1g |
2698 |
2629 |
0.00 |
122.27 |
0.75 |
0.86 |
7 |
B1g |
914 |
891 |
0.00 |
4.39 |
0.75 |
0.86 |
8 |
B1u |
1892 |
1844 |
25.22 |
0.00 |
0.00 |
0.00 |
9 |
B1u |
989 |
964 |
7.76 |
0.00 |
0.00 |
0.00 |
10 |
B2g |
1735 |
1690 |
0.00 |
8.40 |
0.75 |
0.86 |
11 |
B2g |
827 |
805 |
0.00 |
4.52 |
0.75 |
0.86 |
12 |
B2u |
2713 |
2644 |
242.15 |
0.00 |
0.00 |
0.00 |
13 |
B2u |
939 |
915 |
1.52 |
0.00 |
0.00 |
0.00 |
14 |
B2u |
354 |
345 |
12.94 |
0.00 |
0.00 |
0.00 |
15 |
B3g |
1033 |
1006 |
0.00 |
47.77 |
0.75 |
0.86 |
16 |
B3u |
2578 |
2513 |
170.14 |
0.00 |
0.00 |
0.00 |
17 |
B3u |
1622 |
1581 |
655.11 |
0.00 |
0.00 |
0.00 |
18 |
B3u |
1136 |
1107 |
98.27 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 13420.0 cm
-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 13077.8 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 B3LYP/CEP-121G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
B |
-0.091 |
|
|
|
2 |
B |
-0.091 |
|
|
|
3 |
H |
0.054 |
|
|
|
4 |
H |
0.054 |
|
|
|
5 |
H |
0.019 |
|
|
|
6 |
H |
0.019 |
|
|
|
7 |
H |
0.019 |
|
|
|
8 |
H |
0.019 |
|
|
|
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 |
-18.748 |
0.000 |
0.000 |
y |
0.000 |
-17.664 |
0.000 |
z |
0.000 |
0.000 |
-15.141 |
|
Traceless |
| x | y | z |
x |
-2.345 |
0.000 |
0.000 |
y |
0.000 |
-0.719 |
0.000 |
z |
0.000 |
0.000 |
3.065 |
|
Polar |
3z2-r2 | 6.130 |
x2-y2 | -1.084 |
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 |
5.709 |
0.000 |
0.000 |
y |
0.000 |
4.087 |
0.000 |
z |
0.000 |
0.000 |
3.263 |
<r2> (average value of r
2) Å
2
<r2> |
30.899 |
(<r2>)1/2 |
5.559 |