Vibrational Frequencies calculated at B97D3/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 |
3526 |
3475 |
13.56 |
132.15 |
0.11 |
0.20 |
2 |
A1 |
2521 |
2485 |
96.05 |
129.01 |
0.12 |
0.21 |
3 |
A1 |
1623 |
1600 |
65.56 |
4.83 |
0.73 |
0.84 |
4 |
A1 |
1317 |
1298 |
57.52 |
11.36 |
0.01 |
0.03 |
5 |
A1 |
1128 |
1112 |
0.18 |
14.27 |
0.51 |
0.68 |
6 |
A2 |
840 |
828 |
0.00 |
2.53 |
0.75 |
0.86 |
7 |
B1 |
983 |
968 |
26.70 |
0.54 |
0.75 |
0.86 |
8 |
B1 |
603 |
594 |
204.11 |
0.12 |
0.75 |
0.86 |
9 |
B2 |
3620 |
3568 |
18.14 |
63.99 |
0.75 |
0.86 |
10 |
B2 |
2598 |
2561 |
177.22 |
47.23 |
0.75 |
0.86 |
11 |
B2 |
1115 |
1099 |
40.48 |
0.86 |
0.75 |
0.86 |
12 |
B2 |
735 |
724 |
0.01 |
0.00 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 10304.6 cm
-1
Scaled (by 0.9856) Zero Point Vibrational Energy (zpe) 10156.2 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 B97D3/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
B |
0.133 |
|
|
|
2 |
N |
-0.491 |
|
|
|
3 |
H |
-0.050 |
|
|
|
4 |
H |
-0.050 |
|
|
|
5 |
H |
0.229 |
|
|
|
6 |
H |
0.229 |
|
|
|
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 |
1.999 |
1.999 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-15.024 |
0.000 |
0.000 |
y |
0.000 |
-13.286 |
0.000 |
z |
0.000 |
0.000 |
-13.317 |
|
Traceless |
| x | y | z |
x |
-1.723 |
0.000 |
0.000 |
y |
0.000 |
0.884 |
0.000 |
z |
0.000 |
0.000 |
0.838 |
|
Polar |
3z2-r2 | 1.676 |
x2-y2 | -1.738 |
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 |
2.548 |
0.000 |
0.000 |
y |
0.000 |
3.494 |
0.000 |
z |
0.000 |
0.000 |
4.576 |
<r2> (average value of r
2) Å
2
<r2> |
24.496 |
(<r2>)1/2 |
4.949 |