Vibrational Frequencies calculated at SVWN/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 |
2424 |
2400 |
2.41 |
253.24 |
0.00 |
0.00 |
2 |
A1 |
2191 |
2169 |
507.84 |
40.05 |
0.41 |
0.59 |
3 |
A1 |
1042 |
1032 |
8.01 |
6.29 |
0.72 |
0.83 |
4 |
A1 |
825 |
817 |
15.46 |
25.64 |
0.23 |
0.37 |
5 |
E |
2507 |
2482 |
9.17 |
105.52 |
0.75 |
0.86 |
5 |
E |
2507 |
2482 |
9.17 |
105.53 |
0.75 |
0.86 |
6 |
E |
1027 |
1017 |
0.64 |
14.25 |
0.75 |
0.86 |
6 |
E |
1027 |
1017 |
0.64 |
14.24 |
0.75 |
0.86 |
7 |
E |
756 |
749 |
9.67 |
0.12 |
0.75 |
0.86 |
7 |
E |
756 |
749 |
9.67 |
0.12 |
0.75 |
0.86 |
8 |
E |
288 |
285 |
1.17 |
0.20 |
0.75 |
0.86 |
8 |
E |
288 |
285 |
1.17 |
0.20 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 7818.2 cm
-1
Scaled (by 0.9903) Zero Point Vibrational Energy (zpe) 7742.3 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 SVWN/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
B |
-0.574 |
|
|
|
2 |
C |
0.277 |
|
|
|
3 |
O |
0.001 |
|
|
|
4 |
H |
0.099 |
|
|
|
5 |
H |
0.099 |
|
|
|
6 |
H |
0.099 |
|
|
|
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 |
0.931 |
0.931 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-18.747 |
0.000 |
0.000 |
y |
0.000 |
-18.747 |
0.000 |
z |
0.000 |
0.000 |
-21.737 |
|
Traceless |
| x | y | z |
x |
1.495 |
0.000 |
0.000 |
y |
0.000 |
1.495 |
0.000 |
z |
0.000 |
0.000 |
-2.991 |
|
Polar |
3z2-r2 | -5.981 |
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 |
4.020 |
0.000 |
0.000 |
y |
0.000 |
4.020 |
0.000 |
z |
0.000 |
0.000 |
6.781 |
<r2> (average value of r
2) Å
2
<r2> |
46.724 |
(<r2>)1/2 |
6.835 |