Vibrational Frequencies calculated at B1B95/6-31G**
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A' |
3801 |
3629 |
110.67 |
|
|
|
2 |
A' |
3206 |
3062 |
5.50 |
|
|
|
3 |
A' |
1832 |
1750 |
335.72 |
|
|
|
4 |
A' |
1379 |
1317 |
2.34 |
|
|
|
5 |
A' |
1014 |
969 |
182.54 |
|
|
|
6 |
A' |
953 |
910 |
5.01 |
|
|
|
7 |
A' |
640 |
612 |
96.34 |
|
|
|
8 |
A' |
351 |
335 |
17.92 |
|
|
|
9 |
A" |
3283 |
3135 |
0.01 |
|
|
|
10 |
A" |
791 |
755 |
56.39 |
|
|
|
11 |
A" |
623 |
595 |
87.70 |
|
|
|
12 |
A" |
320 |
306 |
0.41 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9097.4 cm
-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 8686.2 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 B1B95/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.539 |
|
|
|
2 |
B |
0.257 |
|
|
|
3 |
O |
-0.507 |
|
|
|
4 |
H |
0.171 |
|
|
|
5 |
H |
0.171 |
|
|
|
6 |
H |
0.447 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.681 |
-1.624 |
0.000 |
2.338 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-18.267 |
3.181 |
0.000 |
y |
3.181 |
-16.160 |
0.000 |
z |
0.000 |
0.000 |
-16.472 |
|
Traceless |
| x | y | z |
x |
-1.951 |
3.181 |
0.000 |
y |
3.181 |
1.210 |
0.000 |
z |
0.000 |
0.000 |
0.741 |
|
Polar |
3z2-r2 | 1.482 |
x2-y2 | -2.107 |
xy | 3.181 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.314 |
0.219 |
0.000 |
y |
0.219 |
5.788 |
0.000 |
z |
0.000 |
0.000 |
2.631 |
<r2> (average value of r
2) Å
2
<r2> |
49.141 |
(<r2>)1/2 |
7.010 |