Vibrational Frequencies calculated at wB97X-D/aug-cc-pVQZ
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' |
3097 |
3097 |
13.15 |
|
|
|
2 |
A' |
2992 |
2992 |
3.51 |
|
|
|
3 |
A' |
2553 |
2553 |
114.73 |
|
|
|
4 |
A' |
1488 |
1488 |
2.98 |
|
|
|
5 |
A' |
1337 |
1337 |
67.88 |
|
|
|
6 |
A' |
1256 |
1256 |
20.37 |
|
|
|
7 |
A' |
1078 |
1078 |
62.46 |
|
|
|
8 |
A' |
973 |
973 |
13.81 |
|
|
|
9 |
A' |
570 |
570 |
0.44 |
|
|
|
10 |
A" |
3147 |
3147 |
15.43 |
|
|
|
11 |
A" |
2625 |
2625 |
157.90 |
|
|
|
12 |
A" |
1434 |
1434 |
4.74 |
|
|
|
13 |
A" |
1070 |
1070 |
18.88 |
|
|
|
14 |
A" |
698 |
698 |
1.06 |
|
|
|
15 |
A" |
90 |
90 |
1.33 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 12204.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12204.3 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 wB97X-D/aug-cc-pVQZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.229 |
|
|
|
2 |
B |
0.576 |
|
|
|
3 |
H |
0.058 |
|
|
|
4 |
H |
0.084 |
|
|
|
5 |
H |
0.084 |
|
|
|
6 |
H |
-0.286 |
|
|
|
7 |
H |
-0.286 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.086 |
-0.646 |
0.000 |
0.652 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-13.668 |
-0.181 |
0.000 |
y |
-0.181 |
-16.423 |
0.000 |
z |
0.000 |
0.000 |
-15.627 |
|
Traceless |
| x | y | z |
x |
2.357 |
-0.181 |
0.000 |
y |
-0.181 |
-1.775 |
0.000 |
z |
0.000 |
0.000 |
-0.582 |
|
Polar |
3z2-r2 | -1.164 |
x2-y2 | 2.754 |
xy | -0.181 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.797 |
-0.033 |
0.000 |
y |
-0.033 |
4.994 |
0.000 |
z |
0.000 |
0.000 |
4.374 |
<r2> (average value of r
2) Å
2
<r2> |
29.203 |
(<r2>)1/2 |
5.404 |