Vibrational Frequencies calculated at B3LYP/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 |
2622 |
2534 |
0.00 |
277.09 |
0.09 |
0.16 |
2 |
Ag |
2179 |
2106 |
0.00 |
76.21 |
0.07 |
0.12 |
3 |
Ag |
1205 |
1164 |
0.00 |
7.79 |
0.72 |
0.84 |
4 |
Ag |
800 |
774 |
0.00 |
18.29 |
0.17 |
0.28 |
5 |
Au |
850 |
822 |
0.00 |
0.00 |
0.00 |
0.00 |
6 |
B1g |
2695 |
2605 |
0.00 |
112.98 |
0.75 |
0.86 |
7 |
B1g |
940 |
909 |
0.00 |
0.77 |
0.75 |
0.86 |
8 |
B1u |
1995 |
1929 |
8.59 |
0.00 |
0.00 |
0.00 |
9 |
B1u |
992 |
959 |
22.93 |
0.00 |
0.00 |
0.00 |
10 |
B2g |
1860 |
1797 |
0.00 |
3.93 |
0.75 |
0.86 |
11 |
B2g |
894 |
864 |
0.00 |
0.38 |
0.75 |
0.86 |
12 |
B2u |
2710 |
2620 |
171.27 |
0.00 |
0.00 |
0.00 |
13 |
B2u |
954 |
923 |
0.30 |
0.00 |
0.00 |
0.00 |
14 |
B2u |
361 |
349 |
16.69 |
0.00 |
0.00 |
0.00 |
15 |
B3g |
1022 |
988 |
0.00 |
15.71 |
0.75 |
0.86 |
16 |
B3u |
2609 |
2521 |
144.03 |
0.00 |
0.00 |
0.00 |
17 |
B3u |
1716 |
1658 |
457.80 |
0.00 |
0.00 |
0.00 |
18 |
B3u |
1197 |
1157 |
74.35 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 13800.4 cm
-1
Scaled (by 0.9666) Zero Point Vibrational Energy (zpe) 13339.4 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/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
B |
-0.211 |
|
|
|
2 |
B |
-0.211 |
|
|
|
3 |
H |
0.112 |
|
|
|
4 |
H |
0.112 |
|
|
|
5 |
H |
0.050 |
|
|
|
6 |
H |
0.050 |
|
|
|
7 |
H |
0.050 |
|
|
|
8 |
H |
0.050 |
|
|
|
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 |
-0.001 |
0.000 |
0.000 |
0.001 |
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-19.003 |
0.000 |
0.000 |
y |
0.000 |
-18.049 |
0.000 |
z |
0.000 |
0.000 |
-14.916 |
|
Traceless |
| x | y | z |
x |
-2.521 |
0.000 |
0.000 |
y |
0.000 |
-1.089 |
0.000 |
z |
0.000 |
0.000 |
3.610 |
|
Polar |
3z2-r2 | 7.220 |
x2-y2 | -0.954 |
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 |
5.865 |
0.000 |
0.000 |
y |
0.000 |
4.652 |
0.000 |
z |
0.000 |
0.000 |
3.874 |
<r2> (average value of r
2) Å
2
<r2> |
33.222 |
(<r2>)1/2 |
5.764 |