Vibrational Frequencies calculated at PBEPBE/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' |
3610 |
3558 |
65.11 |
|
|
|
2 |
A' |
3115 |
3071 |
4.92 |
|
|
|
3 |
A' |
1776 |
1750 |
270.88 |
|
|
|
4 |
A' |
1331 |
1312 |
4.30 |
|
|
|
5 |
A' |
995 |
981 |
147.47 |
|
|
|
6 |
A' |
922 |
909 |
10.43 |
|
|
|
7 |
A' |
588 |
579 |
88.68 |
|
|
|
8 |
A' |
319 |
314 |
16.18 |
|
|
|
9 |
A" |
3188 |
3142 |
0.01 |
|
|
|
10 |
A" |
768 |
757 |
45.39 |
|
|
|
11 |
A" |
618 |
609 |
79.72 |
|
|
|
12 |
A" |
310 |
305 |
0.07 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8769.6 cm
-1
Scaled (by 0.9857) Zero Point Vibrational Energy (zpe) 8644.2 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 PBEPBE/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.508 |
|
|
|
2 |
B |
0.213 |
|
|
|
3 |
O |
-0.460 |
|
|
|
4 |
H |
0.164 |
|
|
|
5 |
H |
0.164 |
|
|
|
6 |
H |
0.427 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.648 |
-1.578 |
0.000 |
2.282 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-18.358 |
3.121 |
0.000 |
y |
3.121 |
-15.972 |
0.000 |
z |
0.000 |
0.000 |
-16.600 |
|
Traceless |
| x | y | z |
x |
-2.072 |
3.121 |
0.000 |
y |
3.121 |
1.507 |
0.000 |
z |
0.000 |
0.000 |
0.565 |
|
Polar |
3z2-r2 | 1.131 |
x2-y2 | -2.386 |
xy | 3.121 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.375 |
0.243 |
0.000 |
y |
0.243 |
6.082 |
0.000 |
z |
0.000 |
0.000 |
2.718 |
<r2> (average value of r
2) Å
2
<r2> |
49.807 |
(<r2>)1/2 |
7.057 |