Vibrational Frequencies calculated at SVWN/6-311G**
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
3076 |
3044 |
30.81 |
|
|
|
2 |
A1 |
2774 |
2745 |
10.26 |
|
|
|
3 |
A1 |
1502 |
1486 |
59.04 |
|
|
|
4 |
A1 |
1194 |
1181 |
25.21 |
|
|
|
5 |
B1 |
674 |
667 |
83.45 |
|
|
|
6 |
B1 |
621 |
614 |
22.87 |
|
|
|
7 |
B2 |
3143 |
3111 |
10.51 |
|
|
|
8 |
B2 |
879 |
869 |
40.14 |
|
|
|
9 |
B2 |
341 |
337 |
8.39 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7101.0 cm
-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 7027.2 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 SVWN/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.561 |
|
|
|
2 |
B |
0.171 |
|
|
|
3 |
H |
0.158 |
|
|
|
4 |
H |
0.158 |
|
|
|
5 |
H |
0.073 |
|
|
|
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 |
-0.342 |
0.342 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-16.091 |
0.000 |
0.000 |
y |
0.000 |
-11.658 |
0.000 |
z |
0.000 |
0.000 |
-11.317 |
|
Traceless |
| x | y | z |
x |
-4.604 |
0.000 |
0.000 |
y |
0.000 |
2.046 |
0.000 |
z |
0.000 |
0.000 |
2.558 |
|
Polar |
3z2-r2 | 5.116 |
x2-y2 | -4.433 |
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 |
2.680 |
0.000 |
0.000 |
y |
0.000 |
2.886 |
0.000 |
z |
0.000 |
0.000 |
5.492 |
<r2> (average value of r
2) Å
2
<r2> |
21.594 |
(<r2>)1/2 |
4.647 |