Vibrational Frequencies calculated at PBEPBE/TZVP
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' |
2564 |
2536 |
99.26 |
211.41 |
0.40 |
0.57 |
2 |
A' |
1875 |
1854 |
84.75 |
19.15 |
0.57 |
0.73 |
3 |
A' |
1076 |
1064 |
28.70 |
16.08 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2757.2 cm
-1
Scaled (by 0.9888) Zero Point Vibrational Energy (zpe) 2726.3 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 PBEPBE/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.031 |
|
|
|
2 |
H |
0.112 |
|
|
|
3 |
O |
-0.143 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.996 |
1.184 |
0.000 |
1.548 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.592 |
-1.109 |
0.000 |
y |
-1.109 |
-11.878 |
0.000 |
z |
0.000 |
0.000 |
-10.983 |
|
Traceless |
| x | y | z |
x |
-0.162 |
-1.109 |
0.000 |
y |
-1.109 |
-0.590 |
0.000 |
z |
0.000 |
0.000 |
0.752 |
|
Polar |
3z2-r2 | 1.504 |
x2-y2 | 0.286 |
xy | -1.109 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.146 |
-0.377 |
0.000 |
y |
-0.377 |
3.000 |
0.000 |
z |
0.000 |
0.000 |
1.392 |
<r2> (average value of r
2) Å
2
<r2> |
14.414 |
(<r2>)1/2 |
3.797 |