Vibrational Frequencies calculated at SVWN/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 |
1924 |
1890 |
227.03 |
|
|
|
2 |
A1 |
1131 |
1110 |
105.14 |
|
|
|
3 |
A1 |
796 |
781 |
90.41 |
|
|
|
4 |
A1 |
676 |
664 |
74.28 |
|
|
|
5 |
B1 |
717 |
704 |
19.16 |
|
|
|
6 |
B1 |
278 |
273 |
71.09 |
|
|
|
7 |
B2 |
1162 |
1141 |
203.96 |
|
|
|
8 |
B2 |
594 |
583 |
83.20 |
|
|
|
9 |
B2 |
528 |
518 |
15.69 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3902.6 cm
-1
Scaled (by 0.9819) Zero Point Vibrational Energy (zpe) 3832.0 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 SVWN/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.638 |
|
|
|
2 |
O |
-0.383 |
|
|
|
3 |
Be |
0.610 |
|
|
|
4 |
O |
-0.433 |
|
|
|
5 |
O |
-0.433 |
|
|
|
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 |
-5.534 |
5.534 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.141 |
0.000 |
0.000 |
y |
0.000 |
-31.798 |
0.000 |
z |
0.000 |
0.000 |
-17.237 |
|
Traceless |
| x | y | z |
x |
0.376 |
0.000 |
0.000 |
y |
0.000 |
-11.108 |
0.000 |
z |
0.000 |
0.000 |
10.732 |
|
Polar |
3z2-r2 | 21.464 |
x2-y2 | 7.656 |
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 |
2.234 |
0.000 |
0.000 |
y |
0.000 |
2.920 |
0.000 |
z |
0.000 |
0.000 |
6.145 |
<r2> (average value of r
2) Å
2
<r2> |
69.723 |
(<r2>)1/2 |
8.350 |