Vibrational Frequencies calculated at B2PLYP/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 |
3396 |
3396 |
4.99 |
78.21 |
0.01 |
0.02 |
2 |
A1 |
2503 |
2503 |
54.58 |
110.39 |
0.04 |
0.07 |
3 |
A1 |
1379 |
1379 |
163.30 |
8.21 |
0.19 |
0.31 |
4 |
A1 |
1213 |
1213 |
99.94 |
9.34 |
0.72 |
0.84 |
5 |
A1 |
674 |
674 |
10.96 |
2.14 |
0.26 |
0.41 |
6 |
A2 |
261 |
261 |
0.00 |
0.00 |
0.75 |
0.86 |
7 |
E |
3509 |
3509 |
33.55 |
44.88 |
0.75 |
0.86 |
7 |
E |
3509 |
3509 |
33.55 |
44.88 |
0.75 |
0.86 |
8 |
E |
2571 |
2571 |
200.94 |
43.13 |
0.75 |
0.86 |
8 |
E |
2571 |
2571 |
200.94 |
43.13 |
0.75 |
0.86 |
9 |
E |
1755 |
1755 |
34.04 |
11.77 |
0.75 |
0.86 |
9 |
E |
1755 |
1755 |
34.04 |
11.77 |
0.75 |
0.86 |
10 |
E |
1222 |
1222 |
2.80 |
19.29 |
0.75 |
0.86 |
10 |
E |
1222 |
1222 |
2.80 |
19.29 |
0.75 |
0.86 |
11 |
E |
1103 |
1103 |
52.96 |
17.52 |
0.75 |
0.86 |
11 |
E |
1103 |
1103 |
52.96 |
17.52 |
0.75 |
0.86 |
12 |
E |
679 |
679 |
3.23 |
0.62 |
0.75 |
0.86 |
12 |
E |
679 |
679 |
3.23 |
0.62 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 15552.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 15552.8 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 B2PLYP/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
B |
-0.185 |
|
|
|
2 |
N |
-0.723 |
|
|
|
3 |
H |
-0.043 |
|
|
|
4 |
H |
-0.043 |
|
|
|
5 |
H |
-0.043 |
|
|
|
6 |
H |
0.345 |
|
|
|
7 |
H |
0.345 |
|
|
|
8 |
H |
0.345 |
|
|
|
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 |
5.841 |
5.841 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-15.905 |
0.000 |
0.000 |
y |
0.000 |
-15.905 |
0.000 |
z |
0.000 |
0.000 |
-16.451 |
|
Traceless |
| x | y | z |
x |
0.273 |
0.000 |
0.000 |
y |
0.000 |
0.273 |
0.000 |
z |
0.000 |
0.000 |
-0.546 |
|
Polar |
3z2-r2 | -1.092 |
x2-y2 | 0.000 |
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 |
3.241 |
0.000 |
0.000 |
y |
0.000 |
3.241 |
0.000 |
z |
0.000 |
0.000 |
2.786 |
<r2> (average value of r
2) Å
2
<r2> |
33.599 |
(<r2>)1/2 |
5.796 |