Vibrational Frequencies calculated at ROHF/cc-pVTZ
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A' |
4299 |
3874 |
166.98 |
67.36 |
0.21 |
0.34 |
| 2 |
A' |
1322 |
1191 |
139.44 |
2.25 |
0.73 |
0.84 |
| 3 |
A' |
395 |
356 |
192.49 |
11.25 |
0.63 |
0.77 |
Unscaled Zero Point Vibrational Energy (zpe) 3008.0 cm
-1
Scaled (by 0.901) Zero Point Vibrational Energy (zpe) 2710.2 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 ROHF/cc-pVTZ
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
O |
-0.385 |
|
|
|
| 2 |
Be |
0.166 |
|
|
|
| 3 |
H |
0.220 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-1.095 |
-0.595 |
0.000 |
1.246 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-10.772 |
1.534 |
0.000 |
| y |
1.534 |
-12.813 |
0.000 |
| z |
0.000 |
0.000 |
-11.730 |
|
| Traceless |
| | x | y | z |
| x |
1.500 |
1.534 |
0.000 |
| y |
1.534 |
-1.562 |
0.000 |
| z |
0.000 |
0.000 |
0.062 |
|
| Polar |
| 3z2-r2 | 0.124 |
| x2-y2 | 2.041 |
| xy | 1.534 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
0.000 |
0.000 |
0.000 |
| y |
0.000 |
0.000 |
0.000 |
| z |
0.000 |
0.000 |
0.000 |
<r2> (average value of r
2) Å
2
| <r2> |
14.137 |
| (<r2>)1/2 |
3.760 |