Vibrational Frequencies calculated at PBEPBEultrafine/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 |
3519 |
3479 |
14.99 |
125.09 |
0.10 |
0.18 |
2 |
A1 |
2536 |
2507 |
94.60 |
126.71 |
0.13 |
0.23 |
3 |
A1 |
1599 |
1581 |
73.61 |
4.66 |
0.48 |
0.65 |
4 |
A1 |
1317 |
1302 |
49.25 |
16.38 |
0.05 |
0.10 |
5 |
A1 |
1121 |
1108 |
0.03 |
12.51 |
0.48 |
0.65 |
6 |
A2 |
840 |
831 |
0.00 |
4.01 |
0.75 |
0.86 |
7 |
B1 |
964 |
953 |
18.63 |
0.75 |
0.75 |
0.86 |
8 |
B1 |
608 |
601 |
216.93 |
0.69 |
0.75 |
0.86 |
9 |
B2 |
3621 |
3580 |
25.31 |
58.84 |
0.75 |
0.86 |
10 |
B2 |
2616 |
2586 |
174.43 |
50.90 |
0.75 |
0.86 |
11 |
B2 |
1096 |
1083 |
42.21 |
1.03 |
0.75 |
0.86 |
12 |
B2 |
719 |
711 |
0.08 |
0.04 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 10277.6 cm
-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 10160.4 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 PBEPBEultrafine/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
B |
0.140 |
|
|
|
2 |
N |
-0.705 |
|
|
|
3 |
H |
-0.028 |
|
|
|
4 |
H |
-0.028 |
|
|
|
5 |
H |
0.311 |
|
|
|
6 |
H |
0.311 |
|
|
|
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 |
2.036 |
2.036 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-15.378 |
0.000 |
0.000 |
y |
0.000 |
-13.291 |
0.000 |
z |
0.000 |
0.000 |
-13.290 |
|
Traceless |
| x | y | z |
x |
-2.088 |
0.000 |
0.000 |
y |
0.000 |
1.043 |
0.000 |
z |
0.000 |
0.000 |
1.045 |
|
Polar |
3z2-r2 | 2.090 |
x2-y2 | -2.087 |
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 |
2.632 |
0.000 |
0.000 |
y |
0.000 |
3.487 |
0.000 |
z |
0.000 |
0.000 |
4.674 |
<r2> (average value of r
2) Å
2
<r2> |
24.631 |
(<r2>)1/2 |
4.963 |