Vibrational Frequencies calculated at M06-2X/cc-pVTZ
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 |
3490 |
3333 |
6.42 |
101.86 |
0.00 |
0.00 |
2 |
A1 |
2496 |
2384 |
61.46 |
198.91 |
0.03 |
0.05 |
3 |
A1 |
1330 |
1270 |
124.40 |
2.59 |
0.32 |
0.48 |
4 |
A1 |
1201 |
1147 |
122.73 |
0.21 |
0.75 |
0.86 |
5 |
A1 |
682 |
652 |
11.22 |
3.81 |
0.32 |
0.49 |
6 |
A2 |
268 |
256 |
0.00 |
0.00 |
0.75 |
0.86 |
7 |
E |
3600 |
3438 |
45.44 |
36.49 |
0.75 |
0.86 |
7 |
E |
3600 |
3438 |
45.19 |
36.73 |
0.75 |
0.86 |
8 |
E |
2547 |
2433 |
240.13 |
58.42 |
0.75 |
0.86 |
8 |
E |
2547 |
2433 |
239.95 |
58.39 |
0.75 |
0.86 |
9 |
E |
1663 |
1588 |
27.54 |
4.38 |
0.75 |
0.86 |
9 |
E |
1663 |
1588 |
27.59 |
4.34 |
0.75 |
0.86 |
10 |
E |
1204 |
1150 |
2.81 |
8.97 |
0.75 |
0.86 |
10 |
E |
1204 |
1150 |
2.84 |
9.00 |
0.75 |
0.86 |
11 |
E |
1074 |
1026 |
31.76 |
5.13 |
0.75 |
0.86 |
11 |
E |
1074 |
1026 |
31.93 |
5.11 |
0.75 |
0.86 |
12 |
E |
651 |
622 |
1.97 |
0.68 |
0.75 |
0.86 |
12 |
E |
651 |
622 |
1.90 |
0.67 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 15471.1 cm
-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 14776.4 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 M06-2X/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
B |
-0.412 |
|
|
|
2 |
N |
-0.191 |
|
|
|
3 |
H |
-0.009 |
|
|
|
4 |
H |
-0.009 |
|
|
|
5 |
H |
-0.009 |
|
|
|
6 |
H |
0.210 |
|
|
|
7 |
H |
0.210 |
|
|
|
8 |
H |
0.210 |
|
|
|
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 |
5.338 |
5.338 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-16.174 |
0.000 |
0.000 |
y |
0.000 |
-16.174 |
0.000 |
z |
0.000 |
0.000 |
-16.551 |
|
Traceless |
| x | y | z |
x |
0.188 |
0.000 |
0.000 |
y |
0.000 |
0.188 |
0.000 |
z |
0.000 |
0.000 |
-0.377 |
|
Polar |
3z2-r2 | -0.754 |
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 |
4.301 |
0.000 |
0.000 |
y |
0.000 |
4.300 |
-0.002 |
z |
0.000 |
-0.002 |
4.287 |
<r2> (average value of r
2) Å
2
<r2> |
33.028 |
(<r2>)1/2 |
5.747 |