Vibrational Frequencies calculated at B2PLYP/6-31+G**
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 |
2512 |
2392 |
3.14 |
236.46 |
0.00 |
0.00 |
2 |
A1 |
2169 |
2066 |
409.44 |
109.38 |
0.29 |
0.45 |
3 |
A1 |
1109 |
1056 |
6.04 |
26.87 |
0.54 |
0.70 |
4 |
A1 |
724 |
690 |
32.14 |
3.31 |
0.11 |
0.19 |
5 |
E |
2585 |
2462 |
54.01 |
121.70 |
0.75 |
0.86 |
5 |
E |
2585 |
2462 |
54.01 |
121.70 |
0.75 |
0.86 |
6 |
E |
1139 |
1085 |
0.10 |
16.55 |
0.75 |
0.86 |
6 |
E |
1139 |
1085 |
0.10 |
16.55 |
0.75 |
0.86 |
7 |
E |
833 |
793 |
1.93 |
0.14 |
0.75 |
0.86 |
7 |
E |
833 |
793 |
1.93 |
0.14 |
0.75 |
0.86 |
8 |
E |
301 |
286 |
8.42 |
0.24 |
0.75 |
0.86 |
8 |
E |
301 |
286 |
8.42 |
0.24 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8113.5 cm
-1
Scaled (by 0.9524) Zero Point Vibrational Energy (zpe) 7727.3 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 B2PLYP/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
B |
-0.145 |
|
|
|
2 |
C |
0.363 |
|
|
|
3 |
O |
-0.189 |
|
|
|
4 |
H |
-0.010 |
|
|
|
5 |
H |
-0.010 |
|
|
|
6 |
H |
-0.010 |
|
|
|
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 |
1.637 |
1.637 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-19.148 |
0.000 |
0.000 |
y |
0.000 |
-19.148 |
0.000 |
z |
0.000 |
0.000 |
-23.191 |
|
Traceless |
| x | y | z |
x |
2.022 |
0.000 |
0.000 |
y |
0.000 |
2.022 |
0.000 |
z |
0.000 |
0.000 |
-4.043 |
|
Polar |
3z2-r2 | -8.086 |
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 |
3.660 |
0.000 |
0.000 |
y |
0.000 |
3.660 |
0.000 |
z |
0.000 |
0.000 |
6.609 |
<r2> (average value of r
2) Å
2
<r2> |
48.596 |
(<r2>)1/2 |
6.971 |