Vibrational Frequencies calculated at B1B95/6-311+G(3df,2p)
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 |
3416 |
3416 |
2.95 |
82.74 |
0.19 |
0.32 |
2 |
A1 |
1850 |
1850 |
3.16 |
88.95 |
0.10 |
0.17 |
3 |
A1 |
1106 |
1106 |
18.84 |
7.44 |
0.65 |
0.79 |
4 |
A1 |
914 |
914 |
58.65 |
5.48 |
0.75 |
0.86 |
5 |
A2 |
692 |
692 |
0.00 |
5.59 |
0.75 |
0.86 |
6 |
B1 |
564 |
564 |
87.33 |
0.07 |
0.75 |
0.86 |
7 |
B2 |
3341 |
3341 |
53.11 |
15.33 |
0.75 |
0.86 |
8 |
B2 |
982 |
982 |
6.47 |
2.15 |
0.75 |
0.86 |
9 |
B2 |
261 |
261 |
3.36 |
15.50 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6562.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6562.9 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 B1B95/6-311+G(3df,2p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.551 |
|
|
|
2 |
C |
0.035 |
|
|
|
3 |
C |
0.035 |
|
|
|
4 |
H |
0.240 |
|
|
|
5 |
H |
0.240 |
|
|
|
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 |
-2.332 |
2.332 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-18.686 |
0.000 |
0.000 |
y |
0.000 |
-11.654 |
0.000 |
z |
0.000 |
0.000 |
-19.032 |
|
Traceless |
| x | y | z |
x |
-3.343 |
0.000 |
0.000 |
y |
0.000 |
7.205 |
0.000 |
z |
0.000 |
0.000 |
-3.862 |
|
Polar |
3z2-r2 | -7.723 |
x2-y2 | -7.032 |
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 |
2.980 |
0.000 |
0.000 |
y |
0.000 |
4.763 |
0.000 |
z |
0.000 |
0.000 |
3.845 |
<r2> (average value of r
2) Å
2
<r2> |
30.345 |
(<r2>)1/2 |
5.509 |