Vibrational Frequencies calculated at PBEPBE/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 |
3526 |
3490 |
15.58 |
111.34 |
0.11 |
0.20 |
2 |
A1 |
2537 |
2511 |
78.52 |
93.88 |
0.11 |
0.20 |
3 |
A1 |
1598 |
1582 |
52.26 |
6.70 |
0.73 |
0.84 |
4 |
A1 |
1339 |
1325 |
36.23 |
9.42 |
0.07 |
0.13 |
5 |
A1 |
1129 |
1118 |
0.20 |
13.57 |
0.55 |
0.71 |
6 |
A2 |
856 |
847 |
0.00 |
0.46 |
0.75 |
0.86 |
7 |
B1 |
971 |
961 |
21.03 |
0.23 |
0.75 |
0.86 |
8 |
B1 |
603 |
597 |
157.97 |
0.11 |
0.75 |
0.86 |
9 |
B2 |
3618 |
3581 |
18.51 |
65.95 |
0.75 |
0.86 |
10 |
B2 |
2618 |
2591 |
128.92 |
38.94 |
0.75 |
0.86 |
11 |
B2 |
1098 |
1087 |
28.88 |
1.31 |
0.75 |
0.86 |
12 |
B2 |
716 |
709 |
0.02 |
0.00 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 10304.2 cm
-1
Scaled (by 0.9897) Zero Point Vibrational Energy (zpe) 10198.0 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 PBEPBE/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
B |
-0.150 |
|
|
|
2 |
N |
-0.290 |
|
|
|
3 |
H |
-0.033 |
|
|
|
4 |
H |
-0.033 |
|
|
|
5 |
H |
0.253 |
|
|
|
6 |
H |
0.253 |
|
|
|
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 |
2.185 |
2.185 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-14.430 |
0.000 |
0.000 |
y |
0.000 |
-12.837 |
0.000 |
z |
0.000 |
0.000 |
-12.916 |
|
Traceless |
| x | y | z |
x |
-1.554 |
0.000 |
0.000 |
y |
0.000 |
0.837 |
0.000 |
z |
0.000 |
0.000 |
0.717 |
|
Polar |
3z2-r2 | 1.434 |
x2-y2 | -1.594 |
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 |
2.104 |
0.000 |
0.000 |
y |
0.000 |
3.323 |
0.000 |
z |
0.000 |
0.000 |
4.210 |
<r2> (average value of r
2) Å
2
<r2> |
24.139 |
(<r2>)1/2 |
4.913 |