Vibrational Frequencies calculated at B3LYP/TZVP
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 |
3581 |
3457 |
19.90 |
122.88 |
0.11 |
0.20 |
2 |
A1 |
2581 |
2492 |
94.85 |
125.85 |
0.12 |
0.21 |
3 |
A1 |
1653 |
1596 |
77.45 |
4.42 |
0.71 |
0.83 |
4 |
A1 |
1355 |
1308 |
59.86 |
10.03 |
0.01 |
0.02 |
5 |
A1 |
1156 |
1116 |
0.35 |
13.44 |
0.52 |
0.68 |
6 |
A2 |
854 |
825 |
0.00 |
2.43 |
0.75 |
0.86 |
7 |
B1 |
1013 |
978 |
34.16 |
0.63 |
0.75 |
0.86 |
8 |
B1 |
634 |
612 |
214.72 |
0.12 |
0.75 |
0.86 |
9 |
B2 |
3672 |
3545 |
24.14 |
59.28 |
0.75 |
0.86 |
10 |
B2 |
2658 |
2566 |
170.17 |
44.68 |
0.75 |
0.86 |
11 |
B2 |
1140 |
1101 |
41.66 |
0.77 |
0.75 |
0.86 |
12 |
B2 |
751 |
725 |
0.01 |
0.00 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 10523.4 cm
-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 10159.3 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 B3LYP/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
B |
0.179 |
|
|
|
2 |
N |
-0.511 |
|
|
|
3 |
H |
-0.064 |
|
|
|
4 |
H |
-0.064 |
|
|
|
5 |
H |
0.230 |
|
|
|
6 |
H |
0.230 |
|
|
|
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 |
1.955 |
1.955 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-15.043 |
0.000 |
0.000 |
y |
0.000 |
-13.322 |
0.000 |
z |
0.000 |
0.000 |
-13.359 |
|
Traceless |
| x | y | z |
x |
-1.702 |
0.000 |
0.000 |
y |
0.000 |
0.879 |
0.000 |
z |
0.000 |
0.000 |
0.824 |
|
Polar |
3z2-r2 | 1.647 |
x2-y2 | -1.721 |
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 |
2.470 |
0.000 |
0.000 |
y |
0.000 |
3.395 |
0.000 |
z |
0.000 |
0.000 |
4.408 |
<r2> (average value of r
2) Å
2
<r2> |
24.344 |
(<r2>)1/2 |
4.934 |