Vibrational Frequencies calculated at B97D3/6-311+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 |
A' |
2601 |
2567 |
86.35 |
184.26 |
0.43 |
0.60 |
2 |
A' |
1869 |
1845 |
77.90 |
19.11 |
0.45 |
0.62 |
3 |
A' |
1085 |
1070 |
37.26 |
4.52 |
0.56 |
0.72 |
Unscaled Zero Point Vibrational Energy (zpe) 2777.3 cm
-1
Scaled (by 0.987) Zero Point Vibrational Energy (zpe) 2741.2 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 B97D3/6-311+G(3df,2p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.189 |
|
|
|
2 |
H |
0.142 |
|
|
|
3 |
O |
-0.331 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.954 |
1.252 |
0.000 |
1.574 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.519 |
-1.137 |
0.000 |
y |
-1.137 |
-11.752 |
0.000 |
z |
0.000 |
0.000 |
-10.968 |
|
Traceless |
| x | y | z |
x |
-0.158 |
-1.137 |
0.000 |
y |
-1.137 |
-0.509 |
0.000 |
z |
0.000 |
0.000 |
0.667 |
|
Polar |
3z2-r2 | 1.334 |
x2-y2 | 0.233 |
xy | -1.137 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.566 |
-0.174 |
0.000 |
y |
-0.174 |
3.187 |
0.000 |
z |
0.000 |
0.000 |
1.882 |
<r2> (average value of r
2) Å
2
<r2> |
14.313 |
(<r2>)1/2 |
3.783 |