Vibrational Frequencies calculated at HF/daug-cc-pVDZ
| 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 |
3812 |
3477 |
31.01 |
110.20 |
0.08 |
0.15 |
| 2 |
A1 |
2646 |
2413 |
134.40 |
159.07 |
0.06 |
0.12 |
| 3 |
A1 |
1764 |
1609 |
94.32 |
3.33 |
0.60 |
0.75 |
| 4 |
A1 |
1412 |
1288 |
101.07 |
6.86 |
0.01 |
0.02 |
| 5 |
A1 |
1203 |
1097 |
6.83 |
11.03 |
0.21 |
0.34 |
| 6 |
A2 |
860 |
784 |
0.00 |
0.75 |
0.75 |
0.86 |
| 7 |
B1 |
1090 |
995 |
44.04 |
0.04 |
0.75 |
0.86 |
| 8 |
B1 |
615 |
561 |
214.12 |
0.12 |
0.75 |
0.86 |
| 9 |
B2 |
3918 |
3573 |
35.48 |
44.52 |
0.75 |
0.86 |
| 10 |
B2 |
2709 |
2471 |
222.70 |
42.60 |
0.75 |
0.86 |
| 11 |
B2 |
1205 |
1099 |
44.88 |
0.27 |
0.75 |
0.86 |
| 12 |
B2 |
783 |
714 |
1.25 |
0.03 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 11008.8 cm
-1
Scaled (by 0.912) Zero Point Vibrational Energy (zpe) 10040.1 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/daug-cc-pVDZ
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
B |
0.027 |
|
|
|
| 2 |
N |
-0.263 |
|
|
|
| 3 |
H |
0.193 |
|
|
|
| 4 |
H |
0.193 |
|
|
|
| 5 |
H |
-0.075 |
|
|
|
| 6 |
H |
-0.075 |
|
|
|
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 |
1.657 |
1.657 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-14.985 |
0.000 |
0.000 |
| y |
0.000 |
-13.369 |
0.000 |
| z |
0.000 |
0.000 |
-13.386 |
|
| Traceless |
| | x | y | z |
| x |
-1.607 |
0.000 |
0.000 |
| y |
0.000 |
0.816 |
0.000 |
| z |
0.000 |
0.000 |
0.791 |
|
| Polar |
| 3z2-r2 | 1.582 |
| x2-y2 | -1.616 |
| 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 |
3.069 |
0.000 |
0.000 |
| y |
0.000 |
3.665 |
0.000 |
| z |
0.000 |
0.000 |
4.252 |
<r2> (average value of r
2) Å
2
| <r2> |
24.327 |
| (<r2>)1/2 |
4.932 |