Vibrational Frequencies calculated at mPW1PW91/aug-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 |
A1' |
2563 |
2456 |
0.00 |
|
|
|
2 |
A2" |
1150 |
1102 |
79.41 |
|
|
|
3 |
E' |
2698 |
2585 |
123.01 |
|
|
|
3 |
E' |
2698 |
2585 |
123.03 |
|
|
|
4 |
E' |
1197 |
1147 |
12.35 |
|
|
|
4 |
E' |
1197 |
1147 |
12.35 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5751.2 cm
-1
Scaled (by 0.9581) Zero Point Vibrational Energy (zpe) 5510.3 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/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
B |
-0.126 |
|
|
|
2 |
H |
0.042 |
|
|
|
3 |
H |
0.042 |
|
|
|
4 |
H |
0.042 |
|
|
|
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 |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-9.270 |
0.000 |
0.000 |
y |
0.000 |
-9.270 |
0.000 |
z |
0.000 |
0.000 |
-7.163 |
|
Traceless |
| x | y | z |
x |
-1.053 |
0.000 |
0.000 |
y |
0.000 |
-1.053 |
0.000 |
z |
0.000 |
0.000 |
2.107 |
|
Polar |
3z2-r2 | 4.213 |
x2-y2 | 0.000 |
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 |
2.818 |
0.000 |
0.000 |
y |
0.000 |
2.818 |
0.000 |
z |
0.000 |
0.000 |
2.156 |
<r2> (average value of r
2) Å
2
<r2> |
9.605 |
(<r2>)1/2 |
3.099 |