Vibrational Frequencies calculated at wB97X-D/6-311G**
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' |
2685 |
2568 |
80.67 |
180.92 |
0.37 |
0.54 |
2 |
A' |
1985 |
1898 |
91.76 |
18.18 |
0.48 |
0.64 |
3 |
A' |
1122 |
1074 |
43.38 |
12.14 |
0.68 |
0.81 |
Unscaled Zero Point Vibrational Energy (zpe) 2895.8 cm
-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 2769.8 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 wB97X-D/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.048 |
|
|
|
2 |
H |
0.126 |
|
|
|
3 |
O |
-0.175 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.000 |
1.346 |
0.000 |
1.676 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.198 |
-1.118 |
0.000 |
y |
-1.118 |
-11.415 |
0.000 |
z |
0.000 |
0.000 |
-10.738 |
|
Traceless |
| x | y | z |
x |
-0.121 |
-1.118 |
0.000 |
y |
-1.118 |
-0.447 |
0.000 |
z |
0.000 |
0.000 |
0.568 |
|
Polar |
3z2-r2 | 1.137 |
x2-y2 | 0.217 |
xy | -1.118 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.814 |
-0.305 |
0.000 |
y |
-0.305 |
2.603 |
0.000 |
z |
0.000 |
0.000 |
1.233 |
<r2> (average value of r
2) Å
2
<r2> |
14.031 |
(<r2>)1/2 |
3.746 |