Vibrational Frequencies calculated at HF/aug-cc-pVQZ
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 |
3814 |
3465 |
31.62 |
107.25 |
0.08 |
0.15 |
2 |
A1 |
2648 |
2406 |
133.17 |
156.40 |
0.06 |
0.11 |
3 |
A1 |
1778 |
1615 |
94.07 |
3.15 |
0.62 |
0.77 |
4 |
A1 |
1430 |
1299 |
105.26 |
6.45 |
0.01 |
0.02 |
5 |
A1 |
1217 |
1106 |
8.05 |
10.73 |
0.19 |
0.32 |
6 |
A2 |
864 |
785 |
0.00 |
0.67 |
0.75 |
0.86 |
7 |
B1 |
1102 |
1001 |
48.60 |
0.05 |
0.75 |
0.86 |
8 |
B1 |
641 |
582 |
212.17 |
0.14 |
0.75 |
0.86 |
9 |
B2 |
3910 |
3552 |
35.64 |
43.24 |
0.75 |
0.86 |
10 |
B2 |
2709 |
2461 |
223.76 |
40.97 |
0.75 |
0.86 |
11 |
B2 |
1221 |
1109 |
45.65 |
0.26 |
0.75 |
0.86 |
12 |
B2 |
797 |
724 |
0.98 |
0.02 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 11065.4 cm
-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 10053.0 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 HF/aug-cc-pVQZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
B |
0.611 |
|
|
|
2 |
N |
-0.588 |
|
|
|
3 |
H |
-0.243 |
|
|
|
4 |
H |
-0.243 |
|
|
|
5 |
H |
0.232 |
|
|
|
6 |
H |
0.232 |
|
|
|
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 |
1.658 |
1.658 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-14.840 |
0.000 |
0.000 |
y |
0.000 |
-13.320 |
0.000 |
z |
0.000 |
0.000 |
-13.338 |
|
Traceless |
| x | y | z |
x |
-1.511 |
0.000 |
0.000 |
y |
0.000 |
0.769 |
0.000 |
z |
0.000 |
0.000 |
0.742 |
|
Polar |
3z2-r2 | 1.484 |
x2-y2 | -1.520 |
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 |
3.027 |
0.000 |
0.000 |
y |
0.000 |
3.615 |
0.000 |
z |
0.000 |
0.000 |
4.194 |
<r2> (average value of r
2) Å
2
<r2> |
24.137 |
(<r2>)1/2 |
4.913 |