Vibrational Frequencies calculated at HF/SDD
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 |
3838 |
3456 |
25.12 |
108.35 |
0.14 |
0.24 |
2 |
A1 |
2689 |
2421 |
134.71 |
94.89 |
0.12 |
0.21 |
3 |
A1 |
1817 |
1636 |
105.52 |
5.76 |
0.73 |
0.84 |
4 |
A1 |
1395 |
1256 |
109.92 |
12.78 |
0.11 |
0.20 |
5 |
A1 |
1205 |
1085 |
8.15 |
11.72 |
0.73 |
0.84 |
6 |
A2 |
871 |
784 |
0.00 |
0.38 |
0.75 |
0.86 |
7 |
B1 |
1129 |
1017 |
80.95 |
0.01 |
0.75 |
0.86 |
8 |
B1 |
830 |
747 |
353.23 |
0.19 |
0.75 |
0.86 |
9 |
B2 |
3953 |
3559 |
31.17 |
54.84 |
0.75 |
0.86 |
10 |
B2 |
2766 |
2491 |
246.21 |
38.79 |
0.75 |
0.86 |
11 |
B2 |
1251 |
1126 |
59.13 |
1.94 |
0.75 |
0.86 |
12 |
B2 |
812 |
731 |
0.19 |
0.06 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 11277.6 cm
-1
Scaled (by 0.9004) Zero Point Vibrational Energy (zpe) 10154.4 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 HF/SDD
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
B |
0.048 |
|
|
|
2 |
N |
-0.767 |
|
|
|
3 |
H |
0.013 |
|
|
|
4 |
H |
0.013 |
|
|
|
5 |
H |
0.346 |
|
|
|
6 |
H |
0.346 |
|
|
|
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 |
1.755 |
1.755 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-14.990 |
0.000 |
0.000 |
y |
0.000 |
-13.113 |
0.000 |
z |
0.000 |
0.000 |
-13.166 |
|
Traceless |
| x | y | z |
x |
-1.850 |
0.000 |
0.000 |
y |
0.000 |
0.965 |
0.000 |
z |
0.000 |
0.000 |
0.885 |
|
Polar |
3z2-r2 | 1.771 |
x2-y2 | -1.877 |
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 |
1.611 |
0.000 |
0.000 |
y |
0.000 |
2.689 |
0.000 |
z |
0.000 |
0.000 |
3.426 |
<r2> (average value of r
2) Å
2
<r2> |
24.345 |
(<r2>)1/2 |
4.934 |