Vibrational Frequencies calculated at B3PW91/6-31G(2df,p)
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 |
3626 |
3486 |
21.92 |
101.98 |
0.11 |
0.20 |
2 |
A1 |
2585 |
2486 |
89.12 |
94.42 |
0.11 |
0.20 |
3 |
A1 |
1644 |
1581 |
64.84 |
5.63 |
0.74 |
0.85 |
4 |
A1 |
1373 |
1320 |
46.71 |
7.87 |
0.05 |
0.10 |
5 |
A1 |
1160 |
1115 |
0.00 |
13.13 |
0.54 |
0.70 |
6 |
A2 |
866 |
832 |
0.00 |
0.58 |
0.75 |
0.86 |
7 |
B1 |
1009 |
970 |
30.21 |
0.28 |
0.75 |
0.86 |
8 |
B1 |
621 |
597 |
174.16 |
0.05 |
0.75 |
0.86 |
9 |
B2 |
3721 |
3577 |
25.34 |
59.74 |
0.75 |
0.86 |
10 |
B2 |
2664 |
2561 |
144.28 |
37.53 |
0.75 |
0.86 |
11 |
B2 |
1129 |
1086 |
33.22 |
1.21 |
0.75 |
0.86 |
12 |
B2 |
737 |
709 |
0.00 |
0.00 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 10567.5 cm
-1
Scaled (by 0.9614) Zero Point Vibrational Energy (zpe) 10159.6 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 B3PW91/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
B |
-0.108 |
|
|
|
2 |
N |
-0.362 |
|
|
|
3 |
H |
-0.037 |
|
|
|
4 |
H |
-0.037 |
|
|
|
5 |
H |
0.272 |
|
|
|
6 |
H |
0.272 |
|
|
|
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 |
2.090 |
2.090 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-14.326 |
0.000 |
0.000 |
y |
0.000 |
-12.757 |
0.000 |
z |
0.000 |
0.000 |
-12.830 |
|
Traceless |
| x | y | z |
x |
-1.533 |
0.000 |
0.000 |
y |
0.000 |
0.821 |
0.000 |
z |
0.000 |
0.000 |
0.712 |
|
Polar |
3z2-r2 | 1.424 |
x2-y2 | -1.569 |
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 |
2.063 |
0.000 |
0.000 |
y |
0.000 |
3.239 |
0.000 |
z |
0.000 |
0.000 |
4.053 |
<r2> (average value of r
2) Å
2
<r2> |
23.917 |
(<r2>)1/2 |
4.891 |