Vibrational Frequencies calculated at B3LYP/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' |
3277 |
3164 |
0.47 |
|
|
|
2 |
A' |
3125 |
3016 |
3.50 |
|
|
|
3 |
A' |
1543 |
1489 |
26.57 |
|
|
|
4 |
A' |
1405 |
1357 |
17.44 |
|
|
|
5 |
A' |
1248 |
1205 |
14.96 |
|
|
|
6 |
A' |
898 |
867 |
101.03 |
|
|
|
7 |
A' |
527 |
509 |
0.13 |
|
|
|
8 |
A" |
933 |
901 |
39.76 |
|
|
|
9 |
A" |
669 |
646 |
4.77 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6812.6 cm
-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 6576.9 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 B3LYP/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
0.054 |
|
|
|
2 |
C |
0.014 |
|
|
|
3 |
H |
0.144 |
|
|
|
4 |
H |
0.144 |
|
|
|
5 |
O |
-0.356 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
4.334 |
-0.349 |
0.000 |
4.348 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-16.789 |
-0.534 |
0.000 |
y |
-0.534 |
-16.698 |
0.000 |
z |
0.000 |
0.000 |
-17.432 |
|
Traceless |
| x | y | z |
x |
0.276 |
-0.534 |
0.000 |
y |
-0.534 |
0.413 |
0.000 |
z |
0.000 |
0.000 |
-0.689 |
|
Polar |
3z2-r2 | -1.377 |
x2-y2 | -0.091 |
xy | -0.534 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.232 |
0.015 |
0.000 |
y |
0.015 |
2.550 |
0.000 |
z |
0.000 |
0.000 |
1.729 |
<r2> (average value of r
2) Å
2
<r2> |
37.734 |
(<r2>)1/2 |
6.143 |