Vibrational Frequencies calculated at M06-2X/STO-3G
| 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 |
3768 |
3768 |
34.88 |
63.22 |
0.12 |
0.22 |
| 2 |
A1 |
3047 |
3047 |
10.20 |
23.36 |
0.15 |
0.26 |
| 3 |
A1 |
1820 |
1820 |
49.69 |
12.97 |
0.74 |
0.85 |
| 4 |
A1 |
1547 |
1547 |
48.11 |
4.91 |
0.06 |
0.10 |
| 5 |
A1 |
1301 |
1301 |
0.21 |
14.73 |
0.61 |
0.76 |
| 6 |
A2 |
979 |
979 |
0.00 |
0.53 |
0.75 |
0.86 |
| 7 |
B1 |
1121 |
1121 |
78.25 |
0.31 |
0.75 |
0.86 |
| 8 |
B1 |
724 |
724 |
183.14 |
0.46 |
0.75 |
0.86 |
| 9 |
B2 |
3944 |
3944 |
7.12 |
36.80 |
0.75 |
0.86 |
| 10 |
B2 |
3193 |
3193 |
16.45 |
19.00 |
0.75 |
0.86 |
| 11 |
B2 |
1255 |
1255 |
32.94 |
3.40 |
0.75 |
0.86 |
| 12 |
B2 |
818 |
818 |
0.54 |
0.03 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 11758.4 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11758.4 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/STO-3G
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
B |
0.172 |
|
|
|
| 2 |
N |
-0.438 |
|
|
|
| 3 |
H |
-0.067 |
|
|
|
| 4 |
H |
-0.067 |
|
|
|
| 5 |
H |
0.200 |
|
|
|
| 6 |
H |
0.200 |
|
|
|
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 |
2.172 |
2.172 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-12.788 |
0.000 |
0.000 |
| y |
0.000 |
-11.965 |
0.000 |
| z |
0.000 |
0.000 |
-12.129 |
|
| Traceless |
| | x | y | z |
| x |
-0.741 |
0.000 |
0.000 |
| y |
0.000 |
0.494 |
0.000 |
| z |
0.000 |
0.000 |
0.248 |
|
| Polar |
| 3z2-r2 | 0.495 |
| x2-y2 | -0.823 |
| 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 |
0.514 |
0.000 |
0.000 |
| y |
0.000 |
1.639 |
0.000 |
| z |
0.000 |
0.000 |
2.336 |
<r2> (average value of r
2) Å
2
| <r2> |
23.133 |
| (<r2>)1/2 |
4.810 |