Vibrational Frequencies calculated at B3LYPultrafine/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' |
3265 |
3156 |
60.43 |
718.04 |
0.32 |
0.48 |
2 |
A' |
1389 |
1342 |
34.27 |
21.28 |
0.51 |
0.67 |
3 |
A' |
1133 |
1095 |
88.72 |
61.41 |
0.40 |
0.57 |
Unscaled Zero Point Vibrational Energy (zpe) 2893.0 cm
-1
Scaled (by 0.9667) Zero Point Vibrational Energy (zpe) 2796.7 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 B3LYPultrafine/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.146 |
|
|
|
2 |
O |
-0.073 |
|
|
|
3 |
H |
0.219 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.562 |
-2.228 |
0.000 |
2.721 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.161 |
1.519 |
0.000 |
y |
1.519 |
-13.319 |
0.000 |
z |
0.000 |
0.000 |
-11.285 |
|
Traceless |
| x | y | z |
x |
1.142 |
1.519 |
0.000 |
y |
1.519 |
-2.097 |
0.000 |
z |
0.000 |
0.000 |
0.955 |
|
Polar |
3z2-r2 | 1.910 |
x2-y2 | 2.159 |
xy | 1.519 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.230 |
0.450 |
0.000 |
y |
0.450 |
3.017 |
0.000 |
z |
0.000 |
0.000 |
1.779 |
<r2> (average value of r
2) Å
2
<r2> |
14.582 |
(<r2>)1/2 |
3.819 |