Vibrational Frequencies calculated at PBEPBE/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' |
2505 |
2487 |
0.00 |
|
|
|
2 |
A2" |
1120 |
1112 |
71.66 |
|
|
|
3 |
E' |
2639 |
2621 |
112.64 |
|
|
|
3 |
E' |
2639 |
2621 |
112.71 |
|
|
|
4 |
E' |
1155 |
1147 |
10.18 |
|
|
|
4 |
E' |
1155 |
1147 |
10.17 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5606.0 cm
-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 5567.3 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 PBEPBE/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
B |
-0.104 |
|
|
|
2 |
H |
0.035 |
|
|
|
3 |
H |
0.035 |
|
|
|
4 |
H |
0.035 |
|
|
|
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 |
-9.374 |
0.000 |
0.000 |
y |
0.000 |
-9.374 |
0.000 |
z |
0.000 |
0.000 |
-7.288 |
|
Traceless |
| x | y | z |
x |
-1.043 |
0.000 |
0.000 |
y |
0.000 |
-1.043 |
0.000 |
z |
0.000 |
0.000 |
2.085 |
|
Polar |
3z2-r2 | 4.171 |
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 |
2.840 |
0.000 |
0.000 |
y |
0.000 |
2.840 |
0.000 |
z |
0.000 |
0.000 |
1.882 |
<r2> (average value of r
2) Å
2
<r2> |
9.727 |
(<r2>)1/2 |
3.119 |