Vibrational Frequencies calculated at B3PW91/6-311G*
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
3816 |
3674 |
8.54 |
|
|
|
2 |
A1 |
1873 |
1803 |
530.93 |
|
|
|
3 |
A1 |
1318 |
1268 |
29.63 |
|
|
|
4 |
A1 |
995 |
958 |
14.11 |
|
|
|
5 |
A1 |
552 |
531 |
6.30 |
|
|
|
6 |
A2 |
547 |
526 |
0.00 |
|
|
|
7 |
B1 |
812 |
782 |
79.86 |
|
|
|
8 |
B1 |
627 |
604 |
244.47 |
|
|
|
9 |
B2 |
3814 |
3672 |
131.47 |
|
|
|
10 |
B2 |
1487 |
1431 |
130.44 |
|
|
|
11 |
B2 |
1184 |
1140 |
487.03 |
|
|
|
12 |
B2 |
609 |
586 |
56.08 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8816.1 cm
-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 8487.3 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 B3PW91/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.507 |
|
|
|
2 |
O |
-0.378 |
|
|
|
3 |
O |
-0.482 |
|
|
|
4 |
O |
-0.482 |
|
|
|
5 |
H |
0.417 |
|
|
|
6 |
H |
0.417 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
0.044 |
0.044 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-21.878 |
0.000 |
0.000 |
y |
0.000 |
-13.597 |
0.000 |
z |
0.000 |
0.000 |
-28.818 |
|
Traceless |
| x | y | z |
x |
-0.670 |
0.000 |
0.000 |
y |
0.000 |
11.751 |
0.000 |
z |
0.000 |
0.000 |
-11.080 |
|
Polar |
3z2-r2 | -22.161 |
x2-y2 | -8.281 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.654 |
0.000 |
0.000 |
y |
0.000 |
3.635 |
0.000 |
z |
0.000 |
0.000 |
3.299 |
<r2> (average value of r
2) Å
2
<r2> |
60.017 |
(<r2>)1/2 |
7.747 |