Vibrational Frequencies calculated at PBE1PBE/3-21G
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 |
3532 |
3392 |
19.92 |
105.69 |
0.13 |
0.22 |
2 |
A1 |
2616 |
2512 |
74.19 |
90.48 |
0.11 |
0.20 |
3 |
A1 |
1704 |
1636 |
68.61 |
8.88 |
0.70 |
0.82 |
4 |
A1 |
1379 |
1325 |
38.94 |
8.92 |
0.05 |
0.10 |
5 |
A1 |
1159 |
1113 |
0.50 |
14.07 |
0.66 |
0.79 |
6 |
A2 |
873 |
838 |
0.00 |
0.44 |
0.75 |
0.86 |
7 |
B1 |
1004 |
964 |
52.64 |
0.44 |
0.75 |
0.86 |
8 |
B1 |
769 |
739 |
276.25 |
0.00 |
0.75 |
0.86 |
9 |
B2 |
3625 |
3482 |
20.31 |
67.85 |
0.75 |
0.86 |
10 |
B2 |
2701 |
2594 |
143.84 |
33.07 |
0.75 |
0.86 |
11 |
B2 |
1155 |
1109 |
42.57 |
1.91 |
0.75 |
0.86 |
12 |
B2 |
750 |
721 |
0.15 |
0.03 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 10633.0 cm
-1
Scaled (by 0.9604) Zero Point Vibrational Energy (zpe) 10211.9 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 PBE1PBE/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
B |
0.139 |
|
|
|
2 |
N |
-0.758 |
|
|
|
3 |
H |
-0.012 |
|
|
|
4 |
H |
-0.012 |
|
|
|
5 |
H |
0.321 |
|
|
|
6 |
H |
0.321 |
|
|
|
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 |
2.384 |
2.384 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-14.665 |
0.000 |
0.000 |
y |
0.000 |
-12.961 |
0.000 |
z |
0.000 |
0.000 |
-12.945 |
|
Traceless |
| x | y | z |
x |
-1.712 |
0.000 |
0.000 |
y |
0.000 |
0.844 |
0.000 |
z |
0.000 |
0.000 |
0.868 |
|
Polar |
3z2-r2 | 1.737 |
x2-y2 | -1.704 |
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 |
1.422 |
0.000 |
0.000 |
y |
0.000 |
2.836 |
0.000 |
z |
0.000 |
0.000 |
3.755 |
<r2> (average value of r
2) Å
2
<r2> |
24.301 |
(<r2>)1/2 |
4.930 |