Vibrational Frequencies calculated at HF/3-21G*
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 |
2752 |
2484 |
42.89 |
|
|
|
2 |
A1 |
2104 |
1899 |
118.08 |
|
|
|
3 |
A1 |
1312 |
1184 |
49.92 |
|
|
|
4 |
A1 |
573 |
517 |
41.40 |
|
|
|
5 |
A2 |
893 |
806 |
0.00 |
|
|
|
6 |
B1 |
2864 |
2585 |
108.53 |
|
|
|
7 |
B1 |
1139 |
1028 |
3.35 |
|
|
|
8 |
B2 |
1912 |
1726 |
23.26 |
|
|
|
9 |
B2 |
797 |
719 |
0.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7172.8 cm
-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 6474.2 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/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
B |
-0.131 |
|
|
|
2 |
H |
0.055 |
|
|
|
3 |
H |
0.055 |
|
|
|
4 |
H |
0.011 |
|
|
|
5 |
H |
0.011 |
|
|
|
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 |
-1.122 |
1.122 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-10.731 |
0.000 |
0.000 |
y |
0.000 |
-9.872 |
0.000 |
z |
0.000 |
0.000 |
-9.104 |
|
Traceless |
| x | y | z |
x |
-1.243 |
0.000 |
0.000 |
y |
0.000 |
0.046 |
0.000 |
z |
0.000 |
0.000 |
1.197 |
|
Polar |
3z2-r2 | 2.394 |
x2-y2 | -0.860 |
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 |
2.090 |
0.000 |
0.000 |
y |
0.000 |
1.916 |
0.000 |
z |
0.000 |
0.000 |
3.139 |
<r2> (average value of r
2) Å
2
<r2> |
12.106 |
(<r2>)1/2 |
3.479 |