Vibrational Frequencies calculated at mPW1PW91/6-31G(2df,p)
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' |
3877 |
3701 |
127.75 |
|
|
|
2 |
A' |
3198 |
3053 |
8.35 |
|
|
|
3 |
A' |
1841 |
1757 |
327.61 |
|
|
|
4 |
A' |
1357 |
1295 |
4.54 |
|
|
|
5 |
A' |
1009 |
963 |
156.10 |
|
|
|
6 |
A' |
961 |
918 |
15.26 |
|
|
|
7 |
A' |
644 |
615 |
82.37 |
|
|
|
8 |
A' |
376 |
358 |
16.06 |
|
|
|
9 |
A" |
3278 |
3129 |
0.32 |
|
|
|
10 |
A" |
787 |
752 |
43.41 |
|
|
|
11 |
A" |
614 |
586 |
78.41 |
|
|
|
12 |
A" |
329 |
314 |
0.54 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9134.4 cm
-1
Scaled (by 0.9547) Zero Point Vibrational Energy (zpe) 8720.6 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 mPW1PW91/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.579 |
|
|
|
2 |
B |
0.170 |
|
|
|
3 |
O |
-0.234 |
|
|
|
4 |
H |
0.150 |
|
|
|
5 |
H |
0.150 |
|
|
|
6 |
H |
0.344 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.519 |
-1.730 |
0.000 |
2.302 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-18.305 |
2.976 |
0.000 |
y |
2.976 |
-16.129 |
0.000 |
z |
0.000 |
0.000 |
-16.480 |
|
Traceless |
| x | y | z |
x |
-2.000 |
2.976 |
0.000 |
y |
2.976 |
1.263 |
0.000 |
z |
0.000 |
0.000 |
0.737 |
|
Polar |
3z2-r2 | 1.474 |
x2-y2 | -2.176 |
xy | 2.976 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.864 |
0.203 |
0.000 |
y |
0.203 |
5.914 |
0.000 |
z |
0.000 |
0.000 |
2.979 |
<r2> (average value of r
2) Å
2
<r2> |
48.936 |
(<r2>)1/2 |
6.995 |