Vibrational Frequencies calculated at B3LYPultrafine/TZVP
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 |
3047 |
2935 |
0.00 |
|
|
|
2 |
A1 |
2024 |
1949 |
210.08 |
|
|
|
3 |
A1 |
1350 |
1301 |
18.69 |
|
|
|
4 |
A1 |
821 |
791 |
0.04 |
|
|
|
5 |
E |
3116 |
3002 |
0.84 |
|
|
|
5 |
E |
3116 |
3002 |
0.84 |
|
|
|
6 |
E |
1462 |
1408 |
7.48 |
|
|
|
6 |
E |
1462 |
1408 |
7.48 |
|
|
|
7 |
E |
924 |
890 |
26.87 |
|
|
|
7 |
E |
924 |
890 |
26.87 |
|
|
|
8 |
E |
367 |
354 |
12.84 |
|
|
|
8 |
E |
367 |
354 |
12.84 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9488.7 cm
-1
Scaled (by 0.9634) Zero Point Vibrational Energy (zpe) 9141.4 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 B3LYPultrafine/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.477 |
|
|
|
2 |
B |
0.444 |
|
|
|
3 |
O |
-0.430 |
|
|
|
4 |
H |
0.154 |
|
|
|
5 |
H |
0.154 |
|
|
|
6 |
H |
0.154 |
|
|
|
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 |
-3.707 |
3.707 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-17.134 |
0.000 |
0.000 |
y |
0.000 |
-17.134 |
0.000 |
z |
0.000 |
0.000 |
-21.740 |
|
Traceless |
| x | y | z |
x |
2.303 |
0.000 |
0.000 |
y |
0.000 |
2.303 |
0.000 |
z |
0.000 |
0.000 |
-4.606 |
|
Polar |
3z2-r2 | -9.212 |
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 |
3.137 |
0.000 |
0.000 |
y |
0.000 |
3.137 |
0.000 |
z |
0.000 |
0.000 |
5.078 |
<r2> (average value of r
2) Å
2
<r2> |
50.283 |
(<r2>)1/2 |
7.091 |